Supplemental Material

Similar documents
Electronic Supplementary Information (ESI)

Electronic Structure and Geometry Relaxation at Excited State

Contrasting the optical properties of the different isomers of. oligophenylene

Solvatochromic shifts of a polarity probe implicit and explicit solvent modeling

Prediction of absorption spectra: conjugated chains

Supplementary Material for: Comparison of the. Marcus and Pekar partitions for non-equilibrium, polarizable-continuum reaction-field solvation.

Relation between molecular electronic structure and nuclear spin-induced circular dichroism

Ranjit P. Bahadur Assistant Professor Department of Biotechnology Indian Institute of Technology Kharagpur, India. 1 st November, 2013

NUMERICAL SIMULATION OF THE IR SPECTRA OF DNA BASES

Electronic Supplementary Information

Computational Study on the Dependence of Electronic Transition Energies of Porphin, Chlorin, Mg-Chlorin and Chlorophyll a on an External Charge

Ab-initio modeling of opto-electronic properties of molecules in solvents and in proximity to a semiconductor nanoparticle

CHEM6416 Theory of Molecular Spectroscopy 2013Jan Spectroscopy frequency dependence of the interaction of light with matter

TDDFT as a tool in biophysics

Supporting Information

Helical Structure and Circular Dichroism Spectra of DNA: A Theoretical Study

Quantum chemical studies on the structures of some heterocyclic azo disperse dyes

Quick Review. 1. Kinetic Molecular Theory. 2. Average kinetic energy and average velocity. 3. Graham s Law of Effusion. 4. Real Gas Behavior.

Supplementary information

Manuel Díaz-Tinoco and J. V. Ortiz Department of Chemistry and Biochemistry Auburn University Auburn AL Abstract

Polarizable Continuum Model Implementation in the Octopus code

Supplementary information for. plasmonic nanorods interacting with J-aggregates.

Absorption Spectra. ! Ti(H 2 O) 6 3+ appears purple (red + blue) because it absorbs green light at ~500 nm = ~20,000 cm 1.

5.74 Introductory Quantum Mechanics II

Trace Solvent as a Predominant Factor to Tune Dipeptide. Self-Assembly

Experiment 6: Vibronic Absorption Spectrum of Molecular Iodine

Advanced TDDFT II. Double Excitations in TDDFT

Electronic Selection Rules (II)

X-Shaped Donor Molecules Based on Benzo[2,1-b:3,4-b ]dithiophene for Organic Solar Cells Devices with PDIs as Acceptors.

Computational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions

Eran Rabani, S. A. Egorov, a) and B. J. Berne Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027

Supplementary Information

where n = (an integer) =

CHM 111 Unit 7 Sample Questions

Near-infrared organic light-emitting diodes with very high external quantum efficiency and radiance

Modeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic Dynamics

Electronic Spectra of Complexes

Introduction to Franck-Condon Factors

Prediction of Thymine Dimer Repair by Electron Transfer from Photoexcited 8 Aminoguanine or Its Deprotonated Anion

2008 Brooks/Cole 2. Frequency (Hz)

Peptide folding in non-aqueous environments investigated with molecular dynamics simulations Soto Becerra, Patricia

Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation

5.111 Lecture Summary #5 Friday, September 12, 2014

ATOM atomov - indivisible

( ) x10 8 m. The energy in a mole of 400 nm photons is calculated by: ' & sec( ) ( & % ) 6.022x10 23 photons' E = h! = hc & 6.

All-atom Molecular Mechanics. Trent E. Balius AMS 535 / CHE /27/2010

HL Chemistry. Thursday August 20th Thursday, August 20, 15

SUPPLEMENTARY INFORMATION

Crystal Violet as a Fluorescent Switch-On Probe for I-Motif: Label-Free DNA-Based Logic Gate

Supplementary Information for: Controlling Cellular Uptake of Nanoparticles with ph-sensitive Polymers

SUPPLEMENTAL MATERIAL

Lecture 5: the Hydrogen Atom

Analysis of the simulation

Supporting information for: Ultrafast Transient Absorption Spectroscopy of. the Sunscreen Constituent Ethylhexyl Triazone

Evaluation of intramolecular charge transfer state of 4-N, N-dimethylamino cinnamaldehyde using time-dependent density functional theory

1. Introduction T = T! " T +T! (1)

Unveiling the role of hot charge-transfer states. in molecular aggregates via nonadiabatic. dynamics

Analysis of Permanent Electric Dipole Moments of Aliphatic Amines.

Supplementary information. Nitrogen backbone oligomers

Atoms, Molecules and Solids. From Last Time Superposition of quantum states Philosophy of quantum mechanics Interpretation of the wave function:

Shape Coexistence and Band Termination in Doubly Magic Nucleus 40 Ca

The energy of the emitted light (photons) is given by the difference in energy between the initial and final states of hydrogen atom.

SERS and NMR Studies of Typical Aggregation-induced. Emission Molecules

Supplementary Information

An Initio Theoretical Study for the Electronic Spectra of β-thioxoketones

Modeling in Solution. Important Observations. Energy Concepts

ELECTRONIC SUPPLEMENTARY INFORMATION

Chapter 5 Predicted A-X Transition Frequencies and 2-Dimensional Torsion-Torsion Potential Energy Surfaces of HOCH 2 OO and HOC(CH 3 ) 2 OO

Supporting Information

A critical approach toward resonance-assistance in the intramolecular hydrogen bond

Theoretical models for the solvent effect

Supplementary Information for: Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization

Supporting Materials

Application of electrostatic Solvent Models to the Electronic Spectrum of Mesityl Oxide

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academic of Sciences, Dalian , P. R. China.

Supporting Information

SUPPLEMENTARY INFORMATION

Particle Detectors and Quantum Physics (2) Stefan Westerhoff Columbia University NYSPT Summer Institute 2002

Electronic Supplementary Information Band-Structure-Controlled BiO(ClBr) (1-x)/2 I x Solid Solutions for Visible-Light Photocatalysis

Coherent Lattice Vibrations in Mono- and Few-Layer. WSe 2. Supporting Information for. 749, Republic of Korea

A Condition for Entropy Exchange Between Atom and Field

Time-dependent density functional theory

Copyright 2018 Dan Dill 1

ONETEP PB/SA: Application to G-Quadruplex DNA Stability. Danny Cole

Investigating excited state dynamics in 7 azaindole. Nathan Erickson, Molly Beernink, and Nathaniel Swenson

Electronic structure theory: Fundamentals to frontiers. 2. Density functional theory

Biochemistry,530:,, Introduc5on,to,Structural,Biology, Autumn,Quarter,2015,

PhET Light Emission and Lasers (27 points available x 2/3 = 18 points max score)

Theoretical comparative study on hydrogen storage of BC 3 and carbon nanotubes

NMR of Nucleic Acids. K.V.R. Chary Workshop on NMR and it s applications in Biological Systems November 26, 2009

Quantum Physics 2: Homework #6

6.2. Introduction to Spectroscopic states and term symbols

Iridium Complexes Bearing a PNP Ligand, Favoring Facile C(sp 3 )- H Bond Cleavage

Electronic and vibrational spectra of aniline benzene heterodimer and aniline homo-dimer ions

SUPPLEMENTARY INFORMATION

Computational Molecular Modeling

1 of 5 14/10/ :21

Coupling the Level-Set Method with Variational Implicit Solvent Modeling of Molecular Solvation

X-Ray transitions to low lying empty states

is the minimum stopping potential for which the current between the plates reduces to zero.

Transcription:

This journal is The Owner Societies 1 Supplemental Material Significant Role of DNA Backbone in Mediating the Transition Origin of Electronic Excitations of B-DNA Implication from Long Range Corrected TDDFT and Quantified NTO Analysis Jian-Hao Li a, b, Jeng-Da Chai a, c, *, Guang-Yu Guo a, c, d, Michitoshi Hayashi b, * a Department of Physics, Center for Theoretical Sciences, National Taiwan University, Taipei, 1617, Taiwan b Center for Condensed Matter Sciences, National Taiwan University, Taipei, 1617, Taiwan c Center for Quantum Science and Engineering, National Taiwan University, Taipei, 1617, Taiwan d Graduate Institute of Applied Physics, National Chengchi University, Taipei 1165, Taiwan E-mail: jdchai@phys.ntu.edu.tw (J.-D. Chai); atmyh@ntu.edu.tw (M. Hayashi) Contents 1. Figure S1 for the various molecular segments extracted from X-ray diffraction determined B-DNA (PDB code 3BSE). S. Table S1 for the major internal coordinates of DNA backbone of non-relaxed and partially relaxed ideal and 3BSE dtpdt. S 3. Table S for the test of effects of solvent, geometry relaxation, and basis set on the excitation properties of ideal dtpdt. S3 4. Figure S for the percentage of backbone density contribution to the NTO1-H and calculated absorption cross sections of the first 5 electronic excitations of the ideal dtpdt discussed in Table S. S3 5. Table S3 for the standard-orbitals projection coefficients or coefficients square of NTO1()-H(E) of several SO-hosted excitations of ideal Thy, dt, dtpdt, dtpdt--dapda, and dapdtpdtpdg calculated by TD-ωB97X. S5 6. References S6

This journal is The Owner Societies 1 (a) (b) (c) (d) Figure S1. Various molecular segments extracted from X-ray diffraction determined B-DNA (PDB code 3BSE). The strucutres of (a) dt, (b)dtpdt, (c) dtpdt--dapda, and (d) dapdtpdtpdg under study are shown. TABLE S1: The major internal coordinates of DNA backbone nucleic-acid torsion angles of nonrelaxed and partially relaxed ideal and 3BSE dtpdt shown in Figure 1 and S1, adopted from the conventions defined in Chap. 5 of Ref. S1. All the torsion-angles of the two dtpdts, whether relaxation has been performed or not, are fairly within the common ranges of B-DNA structures (p.13 of Ref. S1). Non-relaxed ideal dtpdt dtpdt Non-relaxed 3BSE dtpdt 3BSE dtpdt Angle Sequence Value( ) Value( ) Value( ) Value( ) β T1 H*-O5 -C5 -C4-146.4-169.4853-171.79766 179.9884 γ T1 O5 -C5 -C4 -C3 36.36158 5.9453 4.9866 57.5397 δ T1 C5 -C4 -C3 -O3 156.49 133.8945 13.9383 17.69943 ε T1 C4 -C3 -O3 -P 154.9868 175.1786-17.14-176.356 ζ T1 C3 -O3 -P-O5-95.17465-97.41396-19.65894-85.3841 α T O3 -P-O5 -C5-46.839-61.784-43.83471-6.4174 β T P-O5 -C5 -C4-146.15-171.393 17.416 178.7789 γ T O5 -C5 -C4 -C3 36.37464 5.6785 36.9745 49.761 δ T C5 -C4 -C3 -O3 156.39855 133.3365 146.8838 138.98368 ε T C4 -C3 -O3 -H* 154.94931 173.65856-115.74378-14.36987 χ T1 O4 -C1 -N1-C -97.9989-18.8575-11.5868-17.153 χ T O4 -C1 -N1-C -98.1-111.93144-97.36-15.4915 H* denotes the P atom that is replaced with H atom upon molecule extraction. S

This journal is The Owner Societies 1 TABLE S: The first 1 SO-hosted excitations predicted by TD-ωB97X S calculation of (a) nonrelaxed ideal dtpdt without optimizing hydrogen and backbone atoms first (see main text), (b) ideal dtpdt with large basis set 6-311+G(df,p) S3, S4, and (c) ideal dtpdt put in water solvent of Polarisable Continuum Model (PCM) S5 around the optimized dtp(dapdtpdtpdg)pdc--adtp(dapda)pdcg (see main text). The basis set used in (a) and (c) is 6-31G(d). σ G/E/B stand for the variations of transition origin S6 caused by the change of conformation, surrounding environment, and used basis set, respectively. The results of (a) and (c) are referenced to those of the ideal dtpdt shown in Table 1(b), also adopted here in the lower-right corner for a guide to the eye. N; P λ (nm) f NTO1() σ G/E % Type N; P λ (nm) f NTO1() σ B % Type (a) Non-relaxed ideal dtpdt (b) dtpdt [6-311+G(df,p)] 1 39.3.37 P1t - S1t.34 67 B 1 43.96.375 P1t - S1t.9 65 B - P1t1 - S1t1 3 - P1t1 - S1t1 31 36.3.4157 P1t1 - S1t1. 67 B1 41.43.495 P1t1() - S1t1().67 67 B1 + P1t - S1t 3 + P1t(1) - S1t(1) 8 3 35.97.44 N1t - S1t (St).4 98 (A) 3 38.39.45 N1t1 - S1t1.54 95 A1 4 35.6.1 N1t1 - S1t1 (St1).5 98 (A1) 4 38.9. N1t - S1t. 96 A 6 19.1.1 N1t1 Nt1 - (S1t1) St1.1 96 C1 5 194.3.175 P1t1 (Nt1) - S1t St1.165 8 (E1B1) 7 189.63.9 P1t1 - S1t St1.4 94 E1B1 6 193.4.43 (P1t1) (N1t1) Nt1 -.163 8 (C1) (S1t) St1 8 188.34.37 N1t Nt - (S1t) St.36 95 C 7 189.75.193 (N1t) Nt - (S1t) St.69 88 (C) 9 186.74.478 P1t B - S1t1 (St).157 88 (EB1) 8 189.57.148 P1t - S1t1 St.7 81 EB1 1 185.94.38 P1t B - S1t1-87 (B1) 1 18.59.963 Pt1 - S1t1.8 54 D1 1 179.79.91 P1t - S1t1 St - 9 EB1 + P1t1 - (S1t) St1 O 31 13 181.18.15 Pt B - S1t (O) - 56 (D) - (Pt) B - O 1 (c) dtpdt with PCM solvent dtpdt 1 41.74. (Pt1) B - S1t - 98-1 37.59. N1t - S1t (St) - 86 (A) 11 173.8.31 (P1t1) (N1t1) B - S1t - 98-37.48.6 N1t1 - S1t1 (St1) - 87 (A1) 1 17.91.4 (P1t) (N1t1) (B) - S1t - 9-3 34.83.455 P1t - S1t - 71 B 13 17.67.13 (P1t1) (Pt1) B - S1t1() - 87-4 3.7.44 P1t1 - S1t1-7 B1 14 168.71.116 (P1t1) B - S1t(1) - 83-5 19.51.15 N1t1 Nt1 - St1-96 (C1) 15 167..318 Pt1 B - S1t1-69 - 6 188.85.3 P1t1 (B) - S1t (St1) - 9 (E1B1) + Nt B - S1t(1) 3 7 188.6.9 N1t Nt - (S1t) St - 93 C 16 166.14.17 Nt (B) - S1t(1) - 67-9 183.96.19 P1t - S1t1 St - 89 (EB1) - Pt1 B - S1t1() 5 1 177.6.686 Pt1 B - S1t1-7 (D1) 18 164.31.94 P1t1 B - S1t - 9-1 176.87.59 P1t1() - (S1t) St1-54 (E1B1 16.9.39 Pt1 B - S1t(1) (St1) - 8 - - P1t(1) (Pt1) - S1t1 4 6 153.48.317 N1t1 B - (S1t1) St(1) - 7 - Backbone-orbital contribution to NTO1-H (%) 1 5 1 5 1 5 1 5 Non-relaxed ideal dtpdt (a) 1 dtpdt [6-311+G(df,p)] (b) 1 dtpdt with PCM solvent (c) 1 16 18 4 Wavelength (nm) dtpdt 1 Epsilon/1 4 Figure S Percentage of backbone density contribution to the NTO1-H (red and black columns) and calculated absorption cross sections (curves) of the first 5 electronic excitations of dtpdt systems discussed in Table S. Red and black columns correspond to the SO-hosted and non-so-hosted excitations, respectively. The absorption cross sections are plotted by broadening the oscillator strength of each excitation with.3ev of Half-Width at Half-Height. S3

This journal is The Owner Societies 1 Relaxation and Basis Set Effect From panels a and b of Table S, it can be seen that up to some excitation reordering, the first several SO-hosted excitations remain in existence referencing the results of ideal dtpdt, namely, local Type-As, Type-Bs, Type-Cs, and Type-E1B1, Type-EB1, except the highest two of ideal dtpdt that are replaced by Type-B1, Type-EB1 in Table S(a) and Type-D1, Type-D in Table S(b). For the absorption energies of counterpart excitations, the two local Type-Bs, Type-E1B1, and Type-EB1 have appreciable red-shifts both in (a) and (b) while the local Type-As and Type-Cs are all rather intact. For the oscillator strength, more noticeable changes can be found in (a) for Type-E1B1 and Type- EB1, the former becoming stronger which should have something to do with the lifted backboneorbitals in its NTO1-H, whereas the latter becoming weaker due to the involvement of backboneorbitals in its NTO1-H. Finally, for the transition origin variations, most of the excitations in (a) and (b) have small values except the Type-EB1 in (a) and the Type-E1B1 and Type-C1 in (b) that have pronounced transition origin variations. From another aspect of view, Figure S shows that the absorption spectra for (a) and (b) are highly analogous to that of the ideal dtpdt, up to small energy-shifts. Taking a look at backbone-orbital contributions to NTO1-H, however, we see that the geometry relaxation lifts up the absorption energy of the lowest strong-backbone-involved excitation. It also makes several SO-hosted excitations around 17nm~18nm become strongly backbone-involved in their NTO1-Hs. Therefore, geometry relaxation effect is made clear only by analyzing the transition origins of excitations, giving another example that similar absorption spectrum can be borne by excitations of distinct transition origins. As the larger basis set 6-311G+(df,p) is used in calculation for the case (b), on the other hand, it happens that more backbone-dominant excitations are found around 17nm~19nm, which, accompanied with the results in Table S(b), suggests that for higher-lying excitations formed by local Type-D/E and CT Type-B transitions a larger basis set than the economic 6-31G(d) become more important for obtaining consistent results. For lowering-lying excitations, however, the economic basis set 6-31G(d) has been good enough to produce reliable results. PCM Solvent Effect Table S(c) shows the results of ideal dtpdt affected by PCM solvent built around the optimized dtp(dapdtpdtpdg)pdc--adtp(dapda)pdcg. Surprisingly, not like the case of Table S(a) and (b), the first several SO-hosted electronic excitations are qualitatively changed. Firstly, these SO-hosted excitations are generally located at higher positions with larger absorption energies. Secondly, the compositions of their transition origin are qualitatively different from those of the ideal dtpdt such that correspondences cannot be built. In addition, backbone orbital component is pervasively involved in their transition origins. Figure S provides a clearer demonstration of this situation, despite that the absorption spectrum does not bear so much change. However, since the solvent is only taken into account classically exhibiting polarization field, more quantum mechanical tests are still needed. In a detail, the used PCM model creates solute cavity via a set of overlapping spheres around atoms and employs a continuous surface charge whose field is determined self-consistently with the solute electrostatic potential. Therefore, a solvent, when included, is only classically taken into account providing polarization field. With actual solvent molecules surrounding solutes should be indispensible for correct description of excitation properties as, for instance, the CT contribution has been shown to play a role in the excitations of dtpdt--dapda and dapdtpdtpdg discussed in the main text. S4

This journal is The Owner Societies 1 TABLE S3: The detailed standard-orbitals projection coefficients or coefficients square of NTO1()- H(E) of several SO-hosted excitations of (a) ideal Thy, dt, di-thy, dtpdt, dtpdt--dapda, and dapdtpdtpdg and (b) 3BSE dt, dtpdt, dtpdt--dapda, and dapdtpdtpdg calculated by TDωB97X/6-31G(d). For orbital-fraction from backbone, the coefficients square which corresponds to electronic density contribution is shown instead. (c) The data for the coefficients square of orbitals from adenine and/or guanine in the ideal dtpdt--dapda and dapdtpdtpdg cases. (a) Thy λ (nm) h-orbital e-orbital P1 T1 P1 T N1 T1 N1 T P T1 P T N T1 N T (B) S1 T1 S1 T S T1 S T 4.48. -.1..96. -.8....9..31 4.84. 1...... -.4. 1.. -.4 19.96..1..58..81... -.3..91 177.69..5......99. 1...5 173.93. 1.......4..5. 1. 163.47. -.1..7..94....96..8 158.3....8. -.55..1. -.35..9 dt 41.11. -.1..96. -.8.....9..3 8.88..98..1... -..3..99. -. 189.38..1..58..78...4. -.9..9 178.5..97... -...8.4..5..98 176.13. -.1. -.1. -.4..98.1..99..8 167.7..6..18..67..1.4..96..19 158.1....7. -.6..5.3. -.56..8 di- Thy dtpdt dtpdt-- dapda dapdtp dtpdg 45.43 -...95. -.9...1.93.1.3.4 4.48 -.1 -.1..96.1 -.8. -.1.3.9.6.31 8.88 -.11.99 -.1. -... -.4..99.8 -. 5.66.98 -.15. -.1..1.1 -..99 -.7 -.7.6 191.3....58 -.1.81.1.1.5 -.35 -.1.91 19.76. -..61..78..1.1 -.9.14.91.1 183.11.99. -.1...1 -.6.11..79.6.7 18.6.15.69..3 -.1.1 -.59.38.87.36.1.3.15 -.9.1..3.3.7.9 -.35.93.6 -.1 179. -.8.3. -.1.3 -.1 -.3.95 -.9.99.11.3 177.93.1.56 -.1.3 -.3 -..81.5 -.96 -.. -.7 37.59 -..4.3.95. -.8.1 -...4.91.6.33 37.48 -.9.1.95 -.3 -.7.1.1...9..3.5 34.83 -..94 -.4 -.3 -.1..1..3.1.96.9.4 3.7.93 -.7.6 -.1..1 -.1 -.1.4.95 -.5 -.4.6 19.51 -.7 -..56..78.1...6 -.31.17.9.1 188.85.9.5.3..4.1 -.7.3.11 -.1.84.53.7 188.6 -..1..57 -.1.77.1..6.4 -.35 -.1.9 183.96.6.96 -.1. -.3. -.8.1.4.64.6.4.75 177.6. -.3 -.4. -.1 -.1.76 -.4.3.97.7.16.7 176.87.89 -.35. -.1 -.1 -.1.7 -..5.1.49 -.8 -.19.36.78.1.1.1 -.1 -.46.11.4.88 -.8.1 -.31 37.6 -.1.94.. -... -.9.3.1.96.9.9 35.3.93 -.5 -. -... -.8..4.96 -...5 6..4 -.1.94. -.3. -.1..1.9..31.5 4.87 -.1. -.1.93. -.3.1 -.1.1.3.91.6.33 193.13 -. -..53 -.1.8....5 -.3.16.91. 189.37 -.1...53 -.1.81 -.1.1.5.5 -.3 -.1.9 186.43..86 -.1. -.1.1 -.3.9..88 -.1.14.4.86.7..1.1.1 -.13 -.5.5 -.13.84.49.11 185.87.69.9 -.1.1.1 -.1 -.18.36.3.9.91.35.13 185.1.47.61 -.. -.7.1 -.31 -.13..61.67.18.33 -.38.65.1 -.1 -. -.1 -.17.1.4.67 -.66 -.13.1 18.7.8.7 -.4.1 -.14..55 -.1.5.78.15.9.14.6.31 -.1. -.14 -..5..5.57 -.14.3.11 39.17.94 -.17 -.3 -...1 -.3 -.1.4.97.9..7 35.85 -.14.95. -. -.1. -.1 -.1.4 -.13.97.1 -.3 33.13..1.96. -.6.1....91..3.5 3.75 -.1...96 -.1 -.7....3.91.8.34 193.1 -.5 -.8.54..76 -.1...9 -.4.13.87. 191.8.8.96... -.1 -.7.1.4.8 -.1.5.5 187.48.. -.1.56..76 -.1..8.5 -.37 -..89 187..93 -.6.. -..1...7.1.5.75.6 184.4 -.8.94. -.1 -.3 -. -.1 -.3.7.39.1.1 -.44 179.35 -.9.94 -.1 -. -. -. -.3.1.6 -.3.1.4.68 S5

This journal is The Owner Societies 1 (b) λ (nm) h-orbital e-orbital P1 T1 P1 T N1 T1 N1 T P T1 P T N T1 N T (B) S1 T1 S1 T S T1 S T 3BSE 38.7..95 -.31 -.3..9.33 4.38.98 -..1 -..3.99 -. dt 189.93.6.6.76.6.3 -.9.91 176.14.97 -.3 -.3.1.3.8.98 174.97 -.. -.6.99..99.7 166.91..1.68.4.4.96.19 3BSE dtpdt 3BSE dtpdt-- dapda 3BSE dapdtp dtpdg 158.9..57 -.69..1 -.71.68 38.6 -.1.1.94.1 -.8 -.1..1..9.1.3.1 35.78 -..5..94. -.3. -.4..1.91.1.34 31.46.93 -..1. -.4.1. -.3.5.97.1 -.4.1..94.4 -.1 -.3.1.1..4 -.1.97..1 6.76 -.19.95 -.1 -.3... -..4 -.18.97.1 -.3.94.1.5 -. -.1.1 -.3 -..5.97.18 -.. 191.98 -.11.1.58.1.77.1 -. -.1.4 -.9..9. 189.6..7 -.1.59..76..5.5.1 -.33.1.91 185.1.91.7 -.1.1 -.1. -.1 -.3.14.1.97.17.5 179.79.93 -.17.8..6.1.7 -..5.4 -.1.94.16 178.1.1.55 -.. -.9..53.8.37.94..4.3 176.54..49. -.1.1..67.9.3.96 -.4.5 -.3 33.55.88 -.14 -.14 -.1..1 -.8 -..6.97.1.4.1 8.95 -.7.9..1.1 -.. -.1.5 -.5.97.3.6 -.16 -.1.19. -.5....1.7.3.5.1 7.76.16 -.1.9 -.1 -.4.1 -. -.1..9..31. 6.4 -.1 -.6..93.1 -.7. -.1.1.1.9..33 19. -.9.1.55 -.1.79. -..1.4 -.7.1.91. 19.13..6.1.56.1.78..6.4.1 -.31 -.1.9 184.59.5. -.4. -.6.1.67.1.3.94.1.15.5 18.45 -.8.5.3.3.1 -..5.71.1.5.94.3.16. -.3 -. -...3 -.6 -.5.1.6 -.19 -.1 -.5 18.33.86.7 -.1. -.. -.9.16.1 -.3.94.7.8 18.5.8.89.1.4.. -.7.7.5.96..5.18 36.44.89 -.1 -.9 -.1.8. -. -..6.98.9..1 33.7. -..93. -.6.1...1.9.3.3.1 3.11 -.1.96..3. -.1. -.1.5 -.7.99.3 -.1 7.65 -.1 -.4..94. -.9.1 -...1.91.1.34 19.96.3 -.1.58..76 -.1 -. -.1.6 -.35 -.1.89.1 188.75 -..7..57.1.74..5.9.1 -.38 -.1.89 183.57.14.88 -.1.1 -.7..1.11.15.96.5..16.6 -..1. -.1..8 -..7 -.13.17.37 -.4 18.41 -.16.88 -.1. -.5....1.46 -.3 -.8 -.79. -.31 -. -.1 -.16..44.1.53.78..3.39 181.67.9.57.1..14 -. -.17.4.58.93..3 -.6 181.6.84.8 -.1.1 -. -.4 -.1 -.1.5 -.1.97.16.9 (c) dtpdt--dapda dapdtpdtpdg λ (nm) h-orbital e-orbital λ (nm) h-orbital e-orbital (A1) (A) (A1) (A) (G) (A) (G) (A) 37.6.... 39.17...1.1 35.3.... 35.85.... 6..5... 33.13....1 4.87..5.. 3.75.... 193.13.... 193.1....1 189.37.... 191.8.1.7..1 186.43.7.4..1 187.48..1....1.. 187....3.17 185.87.1.9.. 184.4.1.61..1 185.1..4.1.1 179.35.1.41...1.9..1 18.7.6.46.3..8.44.58.4 3BSE 33.55.... 36.44...1.1 8.95.... 33.7.1....79.13.84.7 3.11.... 7.76.... 7.65...1. 6.4..4.. 19.96.... 19..1... 188.75..1.. 19.13..1.1. 183.57...1. 184.59.11.38.....5.8 18.45.1.35.3. 18.41..1.1.1.76.14.33.58...8.6 18.33.... 181.67...1.1 18.5.4... 181.6...1. References (S1) T. Schlick, Molecular Modeling and Simulation; Springer, New York,. (S) J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 8, 18, 8416. (S3) A. D. McLean and G. S. Chandler, J. Chem. Phys., 198, 7, 5639. (S4) R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople, J. Chem. Phys., 198, 7, 65. (S5) J. Tomasi, B. Mennucci and R. Cammi, Chem. Rev., 5, 15, 999. (S6) J.-H. Li, J.-D. Chai, G. Y. Guo and M. Hayashi, Chem. Phys. Lett., 11, 514, 36. S6

2024 © sciencedocbox.com Privacy Policy | Terms of Service | Feedback