Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants

High Performance Computing in Science and Engineering ’99 ◽

10.1007/978-3-642-59686-5_16 ◽

2000 ◽

pp. 183-193

Author(s):

Guntram Rauhut ◽

Frank Eckert

Keyword(s):

Vibrational Spectra ◽

Rate Constants ◽

Quantum Chemical ◽

Reaction Paths ◽

Chemical Studies ◽

Quantum Chemical Studies

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QUANTUM CHEMICAL STUDIES ON THE PREDICTION OF STRUCTURES, CHARGE DISTRIBUTIONS AND VIBRATIONAL SPECTRA OF SOME Ni(II), Zn(II), AND Cd(II) IODIDE COMPLEXES

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.mi15 ◽

2016 ◽

Author(s):

Tayyibe Bardakci ◽

Ahmet Altun ◽

Mustafa Kumru

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Charge Distributions ◽

Chemical Studies ◽

Quantum Chemical Studies

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XRD, vibrational spectra and quantum chemical studies of an anticancer drug: 6-Mercaptopurine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.02.104 ◽

2015 ◽

Vol 146 ◽

pp. 204-213 ◽

Author(s):

S. Suresh Kumar ◽

S. Athimoolam ◽

B. Sridhar

Keyword(s):

Anticancer Drug ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Scaled Quantum Chemical Studies of the Molecular Structure and Vibrational Spectra of Minoxidil

Spectroscopy Letters ◽

10.1080/00387010.2014.880066 ◽

2014 ◽

Vol 48 (1) ◽

pp. 63-73 ◽

Author(s):

Sambantham Muthu ◽

Arunachalam Prabakaran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Experimental and quantum chemical studies of structure and vibrational spectra of platinum(II) and palladium(II) thiourea chlorides

Journal of Molecular Structure ◽

10.1016/j.molstruc.2005.01.008 ◽

2005 ◽

Vol 740 (1-3) ◽

pp. 229-235 ◽

Author(s):

L. Fuks ◽

N. Sadlej-Sosnowska ◽

K. Samochocka ◽

W. Starosta

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate

Journal of Raman Spectroscopy ◽

10.1002/jrs.2244 ◽

2009 ◽

Vol 40 (9) ◽

pp. 1121-1126 ◽

Author(s):

M. Snehalatha ◽

C. Ravikumar ◽

I. Hubert Joe ◽

V. S. Jayakumar

Keyword(s):

Sodium Salt ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/b613638a ◽

2007 ◽

Vol 9 (17) ◽

pp. 2121 ◽

Author(s):

Rosa Becerra ◽

Ian W. Carpenter ◽

Mark S. Gordon ◽

Luke Roskop ◽

Robin Walsh

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Rate Constants ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Absolute Rate ◽

Temperature Dependences ◽

Chemical Studies ◽

Quantum Chemical Studies ◽

Energy Surfaces

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Scaled quantum chemical studies of the structure and vibrational spectra of 2-(methylthio) benzimidazole

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.12.052 ◽

2005 ◽

Vol 62 (1-3) ◽

pp. 570-577 ◽

Author(s):

V. Krishnakumar ◽

R. Ramasamy

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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A strong NH…Br vibrational behaviour studied through X-ray, vibrational spectra and quantum chemical studies in an isomorphous crystal: 2-Nitroanilinium bromide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.11.077 ◽

2015 ◽

Vol 138 ◽

pp. 753-762 ◽

Author(s):

R. Anitha ◽

S. Athimoolam ◽

M. Gunasekaran

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

X Ray ◽

Chemical Studies ◽

Quantum Chemical Studies

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Scaled quantum chemical studies and vibrational spectra of conjugated structure 2-benzylidenehydrazinecarbothioamide-=SUP=-*-=/SUP=-

Журнал технической физики ◽

10.21883/os.2018.11.46814.223-17 ◽

2018 ◽

Vol 125 (11) ◽

pp. 587

Author(s):

P.V. Sreelaja ◽

C. Ravikuma

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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Quantum chemical studies of molecular structure, vibrational spectra and nonlinear optical properties of p-iodoaniline and p-bromoaniline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128939 ◽

2020 ◽

Vol 1222 ◽

pp. 128939

Author(s):

Nimmy L. John ◽

Sunila Abraham ◽

D. Sajan ◽

B.K. Sarojini ◽

B. Narayana

Keyword(s):

Molecular Structure ◽

Optical Properties ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Chemical Studies ◽

Quantum Chemical Studies

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