An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

J. M. Granadino-Roldán; M. Fernández-Gómez; A. Navarro; T. Peña Ruiz; U. A. Jayasooriya

doi:10.1039/b314243d

An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

Physical Chemistry Chemical Physics ◽

10.1039/b314243d ◽

2004 ◽

Vol 6 (6) ◽

pp. 1133-1143 ◽

Cited By ~ 8

Author(s):

J. M. Granadino-Roldán ◽

M. Fernández-Gómez ◽

A. Navarro ◽

T. Peña Ruiz ◽

U. A. Jayasooriya

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Cis And Trans ◽

Ab Initio Dft

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Ab initio/DFT calculations of butyl ammonium salt of O,O′-dibornyl dithiophosphate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.076 ◽

2014 ◽

Vol 129 ◽

pp. 421-428 ◽

Cited By ~ 12

Author(s):

H.H. Kart ◽

S. Özdemir Kart ◽

M. Karakuş ◽

M. Kurt

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Ammonium Salt ◽

Ab Initio Dft

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Structure−Property Relationships in the Nonlinear Optical Crystal KTiOPO4Investigated Using NMR and ab Initio DFT Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037473n ◽

2004 ◽

Vol 108 (14) ◽

pp. 4324-4331 ◽

Cited By ~ 19

Author(s):

P. A. Thomas ◽

A. Baldwin ◽

R. Dupree ◽

P. Blaha ◽

K. Schwarz ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Nonlinear Optical ◽

Structure Property ◽

Nonlinear Optical Crystal ◽

Structure Property Relationships ◽

Optical Crystal ◽

Ab Initio Dft

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Determination of Absolute Configuration Using Concerted ab Initio DFT Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]nonane Diones

The Journal of Organic Chemistry ◽

10.1021/jo0357061 ◽

2004 ◽

Vol 69 (6) ◽

pp. 1948-1958 ◽

Cited By ~ 77

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

E. Butkus ◽

S. Stončius ◽

J. R. Cheeseman ◽

...

Keyword(s):

Circular Dichroism ◽

Dft Calculations ◽

Ab Initio ◽

Absolute Configuration ◽

Optical Rotation ◽

Electronic Circular Dichroism ◽

Determination Of Absolute Configuration ◽

Circular Dichroïsm ◽

Ab Initio Dft

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Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-dihydroxy-2,3-dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone

Journal of Molecular Structure ◽

10.1016/j.molstruc.2004.07.038 ◽

2005 ◽

Vol 733 (1-3) ◽

pp. 53-61 ◽

Cited By ~ 16

Author(s):

Norberto Sanches Gonçalves ◽

Rodrigo Cristiano ◽

Moacir Geraldo Pizzolatti ◽

Fabio da Silva Miranda

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Naturally Occurring ◽

Nmr Properties ◽

Ab Initio And Dft

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Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT calculations

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2006.07.009 ◽

2006 ◽

Vol 239 (2) ◽

pp. 216-220 ◽

Cited By ~ 3

Author(s):

Pradeep R. Varadwaj ◽

A.I. Jaman

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Millimeter Wave ◽

Wave Spectrum ◽

Ab Initio Dft

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MOLECULAR STRUCTURE, FTIR, FT-RAMAN, NBO ANALYSIS, FIRST ORDER HYPERPOLARIZABILITIES, THERMODYNAMIC FUNCTIONS AND NMR CHEMICAL SHIELDING ANISOTROPY (CSA) PARAMETERS OF METHYL 2-CHLORONICOTINATE BY AB INITIO DFT CALCULATIONS.

International Journal of Advanced Research ◽

10.21474/ijar01/1843 ◽

2016 ◽

Vol 4 (10) ◽

pp. 654-682

Author(s):

Dr.P. Dinesh. ◽

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Thermodynamic Functions ◽

Nbo Analysis ◽

Chemical Shielding ◽

First Order ◽

Ft Raman ◽

Ab Initio Dft

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Ab initio DFT Calculations for Materials in Nuclear Research

Communications in Computer and Information Science - High Performance Computing ◽

10.1007/978-3-319-57972-6_24 ◽

2017 ◽

pp. 329-339

Author(s):

E. Mayoral ◽

A. Rey ◽

Jaime Klapp ◽

A. Gómez ◽

M. Mayoral

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Nuclear Research ◽

Ab Initio Dft

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Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.077 ◽

2015 ◽

Vol 136 ◽

pp. 635-643 ◽

Cited By ~ 26

Author(s):

Mariana Rocha ◽

Alejandro Di Santo ◽

Juan Marcelo Arias ◽

Diego M. Gil ◽

Aída Ben Altabef

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Homo Lumo ◽

Ab Initio And Dft

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FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.02.015 ◽

2007 ◽

Vol 66 (1) ◽

pp. 17-27 ◽

Cited By ~ 71

Author(s):

N. Sundaraganesan ◽

S. Ayyappan ◽

H. Umamaheswari ◽

B. Dominic Joshua

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Vibrational Analysis ◽

Ft Raman ◽

Ab Initio Dft

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Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b01661 ◽

2015 ◽

Vol 119 (17) ◽

pp. 9117-9124 ◽

Cited By ~ 22

Author(s):

Hiromasa Shiiba ◽

Nobuyuki Zettsu ◽

Masanobu Nakayama ◽

Shuji Oishi ◽

Katsuya Teshima

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Formation Energy ◽

Defect Formation ◽

Defect Formation Energy ◽

Ab Initio Dft

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