Hong Zhou, Guang-Xiang Liu,* Xiao-Feng Wang and Yan Wang * Supporting Information
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1 Three cobalt(ii) coordination polymers based on V-shaped aromatic polycarboxylates and rigid bis(imidazole) ligand: Syntheses, crystal structures, physical properties and theoretical studies Hong Zhou, Guang-Xiang Liu,* Xiao-Feng Wang and Yan Wang * Supporting Information Section-1. Figure S1. Infrared spectra of complexes 1 3. Figure S2. Oscilloscope traces of the SHG signals for the powders of Co(SDBA)(BIMB) (1) and urea. Section-2. Computational Outputs S1
2 Section-1. (a) (b) S2
3 Figure S1. Infrared spectra of complexes 1 3. (c) Figure S2. Oscilloscope traces of the SHG signals for the powders of Co(SDBA)(BIMB) (1) and urea. S3
4 Section-2. Computational Outputs Complex 1 BIMB opt # opt freq b3lyp/ g geom=connectivity Stoichiometry C18H14N4 Framework group C1[X(C18H14N4)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S4
5 Rotational constants (GHZ): SCF Done: E(RB3LYP) = A.U. after 16 cycles Convg = D-08 -V/T = Electronic spatial extent (au): <R**2> = Charge = electrons Dipole moment (field-independent basis, Debye): X= Y= Z= Tot= Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= S5
6 Octapole moment (field-independent basis, Debye-Ang**2): XXX = YYY = ZZZ = XYY = XXY = XXZ = XZZ = YZZ = YYZ = XYZ = Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX = YYYY = ZZZZ = XXXY = XXXZ = YYYX = YYYZ = ZZZX = ZZZY = XXYY = XXZZ = YYZZ = XXYZ = YYXZ = ZZXY = N-N= D+03 E-N= D+03 KE= D+02 Zero-point correction= (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= *********************************************************************** Complex 2 BIMB-1 opt # opt freq b3lyp/ g geom=connectivity Stoichiometry C18H14N4 Framework group C1[X(C18H14N4)] Deg. of freedom 102 Full point group C1 NOp 1 S6
7 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S7
8 Rotational constants (GHZ): SCF Done: E(RB3LYP) = A.U. after 16 cycles Convg = D-08 -V/T = Electronic spatial extent (au): <R**2>= Charge= electrons Dipole moment (field-independent basis, Debye): X= Y= Z= Tot= Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (field-independent basis, Debye-Ang**2): XXX = YYY = ZZZ = XYY = XXY = XXZ = XZZ = YZZ = YYZ = XYZ = Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX = YYYY = ZZZZ = XXXY = XXXZ = YYYX = YYYZ = ZZZX = ZZZY = XXYY = XXZZ = YYZZ = XXYZ = YYXZ = ZZXY = N-N= D+03 E-N= D+03 KE= D+02 Zero-point correction= (Hartree/Particle) S8
9 Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= *********************************************************************** Complex 2 BIMB-2 opt # opt freq b3lyp/ g geom=connectivity Stoichiometry C18H14N4 Framework group C1[X(C18H14N4)] Deg. of freedom 102 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S9
10 Rotational constants (GHZ): SCF Done: E(RB3LYP) = A.U. after 16 cycles Convg = D-08 -V/T = Electronic spatial extent (au): <R**2>= Charge= electrons Dipole moment (field-independent basis, Debye): S10
11 X= Y= Z= Tot = Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (field-independent basis, Debye-Ang**2): XXX = YYY = ZZZ = XYY = XXY = XXZ = XZZ = YZZ = YYZ = XYZ = Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX = YYYY = ZZZZ = XXXY = XXXZ = YYYX = YYYZ = ZZZX = ZZZY = XXYY = XXZZ = YYZZ = XXYZ = YYXZ = ZZXY = N-N= D+03 E-N= D+03 KE= D+02 Zero-point correction= (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= *********************************************************************** Complex 3 BIMB opt S11
12 # opt freq b3lyp/ g geom=connectivity Stoichiometry C18H14N4 Framework group C1[X(C18H14N4)] Deg. of freedom 102 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S12
13 Rotational constants (GHZ): SCF Done: E(RB3LYP) = A.U. after 16 cycles Convg = D-08 -V/T = Electronic spatial extent (au): <R**2>= Charge= electrons Dipole moment (field-independent basis, Debye): X= Y= Z= Tot= Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= YY= ZZ= XY= XZ= YZ= Octapole moment (field-independent basis, Debye-Ang**2): XXX= YYY= ZZZ= XYY= XXY= XXZ= XZZ= YZZ= YYZ= XYZ= Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= YYYY= ZZZZ= XXXY= S13
14 XXXZ= YYYX= YYYZ= ZZZX= ZZZY= XXYY= XXZZ= YYZZ= XXYZ= YYXZ= ZZXY= N-N= D+03 E-N= D+03 KE= D+02 Zero-point correction= (Hartree/Particle) Thermal correction to Energy= Thermal correction to Enthalpy= Thermal correction to Gibbs Free Energy= Sum of electronic and zero-point Energies= Sum of electronic and thermal Energies= Sum of electronic and thermal Enthalpies= Sum of electronic and thermal Free Energies= S14
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