Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods

Li Xiao-Hong; Liu Xiang-Ru; Zhang Xian-Zhou

doi:10.1016/j.comptc.2011.05.010

Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.05.010 ◽

2011 ◽

Vol 969 (1-3) ◽

pp. 27-34 ◽

Cited By ~ 49

Author(s):

Li Xiao-Hong ◽

Liu Xiang-Ru ◽

Zhang Xian-Zhou

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nmr Parameters ◽

Density Functional Methods ◽

Functional Methods ◽

Ab Initio Hf

Download Full-text

Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.06.021 ◽

2011 ◽

Vol 81 (1) ◽

pp. 339-352 ◽

Cited By ~ 2

Author(s):

İsa Sıdır ◽

Yadigar Gülseven Sıdır ◽

İsmail Kayagil

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf

Download Full-text

The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.01.007 ◽

2009 ◽

Vol 73 (1) ◽

pp. 11-19 ◽

Cited By ~ 62

Author(s):

N. Sundaraganesan ◽

J. Karpagam ◽

S. Sebastian ◽

J.P. Cornard

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Nmr Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

Download Full-text

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.016 ◽

2014 ◽

Vol 117 ◽

pp. 413-421 ◽

Cited By ~ 46

Author(s):

Tomy Joseph ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

K. Viswanathan ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nbo Analysis ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo And Lumo ◽

Ft Ir ◽

Ab Initio Hf ◽

Ft Raman

Download Full-text

The spectroscopic, NMR analysis of 1-(2,6-Dichloro-4-nitrophenyl)-5-amino-4-cyanopyrazole by ab initio HF and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.06.025 ◽

2010 ◽

Vol 957 (1-3) ◽

pp. 15-20 ◽

Cited By ~ 1

Author(s):

Li Xiao-Hong ◽

Zhang Xian-Zhou

Keyword(s):

Ab Initio ◽

Density Functional ◽

Nmr Analysis ◽

Density Functional Methods ◽

Functional Methods ◽

Ab Initio Hf

Download Full-text

Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413241 ◽

2021 ◽

pp. 413241

Author(s):

A. Dasmahapatra ◽

R. Martinez-Casado ◽

C. Romero-Muñiz ◽

M.F. Sgroi ◽

A.M. Ferrari ◽

...

Keyword(s):

Ab Initio ◽

Permanent Magnet ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods

Download Full-text

The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by ab initio and density functional methods

The Journal of Chemical Physics ◽

10.1063/5.0011088 ◽

2020 ◽

Vol 153 (5) ◽

pp. 054301

Author(s):

Michael H. Palmer ◽

Søren Vrønning Hoffmann ◽

Nykola C. Jones ◽

Marcello Coreno ◽

Monica de Simone ◽

...

Keyword(s):

Ab Initio ◽

Excited States ◽

Density Functional ◽

Vacuum Ultraviolet ◽

Ultraviolet Spectrum ◽

Density Functional Methods ◽

Functional Methods ◽

Triplet Excited States

Download Full-text

Structure and bonding in hexamethyldisilazane and a series of analogues, (XH3)2YH (X=C, Si, Ge and Y=N, P, As), by ab initio and density functional methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.01.016 ◽

2005 ◽

Vol 719 (1-3) ◽

pp. 17-30 ◽

Cited By ~ 2

Author(s):

Eric W. Olson ◽

Jean M. Standard

Keyword(s):

Ab Initio ◽

Density Functional ◽

Density Functional Methods ◽

Functional Methods ◽

Structure And Bonding

Download Full-text

Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

RSC Advances ◽

10.1039/d0ra06760a ◽

2020 ◽

Vol 10 (69) ◽

pp. 42318-42326

Author(s):

A. Sahithi ◽

K. Sumithra

Keyword(s):

Carbon Monoxide ◽

Electronic Structure ◽

Ab Initio ◽

Density Functional ◽

Chemically Modified ◽

Density Functional Methods ◽

Functional Methods ◽

Chemically Modified Surfaces ◽

Modified Surfaces ◽

Modified Graphene

We have studied the electronic structure and adsorption characteristics of environmentally potent gaseous molecules like carbon monoxide (CO) and ammonia (NH3) on chemically modified surfaces of graphene, employing ab initio density functional methods.

Download Full-text

Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

The Journal of Chemical Physics ◽

10.1063/1.3271347 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224315 ◽

Cited By ~ 24

Author(s):

Ioannis S. K. Kerkines ◽

Ioannis D. Petsalakis ◽

Giannoula Theodorakopoulos ◽

Wim Klopper

Keyword(s):

Ab Initio ◽

Density Functional ◽

Emission Spectra ◽

Time Dependent ◽

Absorption And Emission ◽

Absorption And Emission Spectra ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

Download Full-text

Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree–Fock and density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.08.040 ◽

2007 ◽

Vol 67 (3-4) ◽

pp. 830-836 ◽

Cited By ~ 19

Author(s):

N. Sundaraganesan ◽

C. Meganathan ◽

B. Anand ◽

B. Dominic Joshua ◽

Christine Lapouge

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Hartree Fock ◽

Density Functional Methods ◽

Functional Methods ◽

Vibrational Spectra And Assignments

Download Full-text