Density Functional Theory Calculations of Vibrational Frequencies and Molecular Structure of S-Methyl B-N-(4-Nitro Benzal) Methylene Dithiocarbazate

D. Kumar; M. C. Agrawal; Bhoop singh; Hari Singh; Radha Tomar; Kaman Singh

doi:10.13005/msri/050120

Density Functional Theory Calculations of Vibrational Frequencies and Molecular Structure of S-Methyl B-N-(4-Nitro Benzal) Methylene Dithiocarbazate

Material Science Research India ◽

10.13005/msri/050120 ◽

2008 ◽

Vol 5 (1) ◽

pp. 139-146 ◽

Cited By ~ 1

Author(s):

D. Kumar ◽

M. C. Agrawal ◽

Bhoop singh ◽

Hari Singh ◽

Radha Tomar ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory

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Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.06.034 ◽

2010 ◽

Vol 77 (3) ◽

pp. 612-619 ◽

Cited By ~ 63

Author(s):

E. Kavitha ◽

N. Sundaraganesan ◽

S. Sebastian ◽

M. Kurt

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Acetic Acid ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Vibrational Frequencies ◽

Naphthalene Acetic Acid ◽

Functional Theory

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Infrared Spectra and Density Functional Theory Calculations on Transition Metal Nitrosyls. Vibrational Frequencies of Unsaturated Transition Metal Nitrosyls

Chemical Reviews ◽

10.1021/cr0000729 ◽

2002 ◽

Vol 102 (4) ◽

pp. 885-912 ◽

Cited By ~ 160

Author(s):

Lester Andrews ◽

Angelo Citra

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Functional Theory ◽

Metal Nitrosyls

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MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Properties ◽

Functional Theory

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Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Cited By ~ 21

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Functional Theory

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STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

International Journal of Modern Physics C ◽

10.1142/s012918310500708x ◽

2005 ◽

Vol 16 (02) ◽

pp. 271-280

Author(s):

EFE YAZGAN ◽

ŞAKIR ERKOÇ

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Cluster Ions ◽

Functional Theory ◽

B3lyp Level ◽

Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

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Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Molecular Structure Determination by EXAFS of [Y(NCS)6]3-Units in Solid State and in Solution. A Comparison with Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp982125k ◽

1998 ◽

Vol 102 (38) ◽

pp. 7435-7441 ◽

Cited By ~ 7

Author(s):

Sofía Díaz-Moreno ◽

José M. Martínez ◽

Adela Muñoz-Páez ◽

Hideto Sakane ◽

Iwao Watanabe

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Solid State ◽

Structure Determination ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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