Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy. --- Influence of intramolecular interactions
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1 Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy --- Influence of intramolecular interactions Minfu Zhao, Xu Shan, Shanshan Niu, Yaguo Tang, Zhaohui Liu, and Xiangjun Chen Hefei National Laboratory for Physical Science at the Microscale, Department of Modern Physics, University of Science and Technology of China (USTC) ICPEAC3 CAIRNS JUL 26-AUG 1, 217.
2 Outline 1. Introduction 2. Experimental setup 3. Preliminary results of isopropyl iodide ---Electron binding energies ---Electron density distributions 4. Summary
3 1. Introduction Intramolecular interactions play an important role in electronic structures of molecules. Molecular orbital imaging Relative azimuthal angle (deg.) i.e., electron momentum Electron binding energy (ev)
4 1. Introduction Electron momentum spectroscopy (EMS) is an unique technique for imaging atomic or molecular orbitals in momentum space. Binary (e,2e) process, in which the residual ion acts as a spectator. I. E. McCarthy and E. Weigold, Rep. Prog. Phys (1991) p a p p = -q q q p b By detecting two outgoing electrons in coincidence, we can obtain E E E f a b 3 d d de d d a a b p ( p) j 2 p=- q p + p p a b i.e., Orbital imaging
5 1. Introduction 3 d 1 de d d 4 a a b d p ( p) j 2 measurement calculation Theoretical methods generally used in EMS: Non-relativistic Hartree-Fock (HF), density functional theory (DFT-B3LYP), Configuration interaction (CI) approach, ect. Rep. Prog. Phys (1991) Dirac-Fock and Relativistic density functional theory (ADF) Rep. Prog. Phys (1991); J. Comput. Chem (21) Natural bond orbitals (NBO) analysis; (donor-acceptor interaction) Chem. Rev (1988) Harmonic analytical quantum mechanical approach; (vibrational effect) J. Chem. Phys (212)
6 1. Introduction Relativistic effects for valence electrons of molecules containing high-z atoms may also be substantial. e.g., CF 3 I Momentum (a.u.) 1.6 (a) CF 3 I Relative intensity (a) Expt. 5e 3/2 Expt. 5e 1/2 RE-B3LYP 5e 3/2 RE-B3LYP 5e 1/2 CF 3 I Relative intensity (b) 5e 3/2 5e 1/2 5a 1 Branch ratio 2. (b) 5e 3/2 /5e 1/2 Expt. RE-B3LYP NR-B3LPY Binding energy (ev) Momentum (a.u.) Spin-orbit coupling effect on electronic wavefunctions was observed clearly. Z. J. Li, et al. Chem. Phys. Lett (28)
7 1. Introduction Hypercongugation: donor acceptor interactions often occur in alkyl and other saturated substituents. e.g., ethanol Relative Intensity (a) trans ethanol (C S ) HOMO n o pseudo- CH.1 (b) gauche ethanol (C1 ) HOMO n o CC CH Momentum (a.u.) NBO analysis indicates Trans: two equivalent n O CH * interactions (E(2) = 6.57 kcal/mol); Gauche: two different interactions n O CC* (E(2) = 4.93 kcal/mol) n O CH* (E(2) = 7.3 kcal/mol) Hyperconjugative effect on electronic wavefunctions was clearly revealed. X. J. Chen, et al. Chem. Phys. Lett. 472 (29) 19
8 1. Introduction Isopropyl iodide (CH 3 CHICH 3 ) Kinds of intramolecular interactions coexist in one molecule: relativistic effect, hyperconjugative effect, electron correlation effect, Motivation of the present work: To study influences or competition of spin-orbit coupling and hyperconjugative effects
9 2. Experimental setup high-sensitivity EMS spectrometer PSD E E E a a p= p +p p b d ( p) b 2 Non-coplanar symmetric geometry E =1.2 kev E a = E b a = b = = 45 2 p 2pacos p 2pasin sin 2 e-gun 2 1/2 analyzer Relative azimuthal angle (deg.) p Argon orbital imaging satellites Tian et al Rev. Sci. Instrum (211) 3s Binding energy (ev) Almost 2π angle simultaneous detection makes the sensitivity of spectrometer improved greatly.
10 3. Results of isopropyl iodide 2D electron density map, i.e., momentum distributions molecular orbital images Relative azimuthal angle (deg.) Outer-valence molecular orbital electron Binding Energy (ev) Binding energy spectrum The B3LYP calculations can well describe the experiment, and the vibrational effects are noticeable.
11 3. Results of isopropyl iodide 2D electron density map, i.e., momentum distributions molecular orbital images Relative azimuthal angle (deg.) inner-valence molecular orbital electron Binding Energy (ev) Binding energy spectrum The appearance of satellite states and the pole-strength split show that electron correlation effects are noticeable.
12 3. Results of isopropyl iodide a '' a ' Binding Energy (ev) 8a' Expt. RE-B3LYP/TZ2P B3LYP/aug-cc-pVTZ-pp HF/aug-cc-pVTZ-pp B3LYP/TZ2P.2 Relative intensity Relative azimuthal angle (deg.) To reveal the relativistic effect on the HOMO orbital Momentum(a.u.) Spin-orbit coupling effect on electronic wavefunctions of HOMO was observed.
13 3. Results of isopropyl iodide To reveal the hyperconjugative effect on the HOMO orbital 5'' a 8 a' NBO analysis indicates hyperconjugative interaction and charge transfer occurred, but very small. 5'':n a I * C-C 8 a':n I * C-H E(2) : 2.58 kcal mol (5 a''),1.62 kcal mol (8 a') Such an effect can not be revealed by present experiment.
14 Summary Valence orbital electron momentum distributions of isopropyl iodide have been measured for the first time. The DFT calculations can describe the experiment well. Spin-orbit coupling effects on HOMO wavefunctions are observed clearly, as well as electron correlation or vibrational effects on some other orbitals. Hyperconjugative effects on HOMO wavefunctions are small, not be revealed by present experiment. In the future, improve the energy resolution and sensitivity of EMS apparatus, to further study such intramolecular interactions.
15 Thank you for your attention!
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