Synthesis, crystallization, XRD, Hirshfeld surface, vibrational spectra, and quantum chemical studies and Computational investigation of Caffeinium bisulfate: a new noncentrosymmetric form

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2015445 ◽

2021 ◽

pp. 1-18

Author(s):

Ramasamy Anitha ◽

Rajaram Sangeetha ◽

Ephrem Arockia Jeya Yasmi Prabha ◽

Jeyachandran Sangavi ◽

Kulanthaivel Langeswaran

Keyword(s):

Vibrational Spectra ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Computational Investigation ◽

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 ◽

Cited By ~ 15

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 ◽

Cited By ~ 3

Author(s):

Sambantham Muthu ◽

Arunachalam Prabakaran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Chemical Studies ◽

Quantum Chemical Studies

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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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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 ◽

Cited By ~ 18

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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Experimental, quantum chemical studies and Hirshfeld surface analysis on molecular structure of two picrate salts: 1, 4-diaza bicyclo [2,22] octane and Furan-2yl methanamine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.05.069 ◽

2018 ◽

Vol 1171 ◽

pp. 127-139

Author(s):

K. Saminathan ◽

S. Athimoolam ◽

N. Karthikeyan ◽

K. Sivakumar

Keyword(s):

Molecular Structure ◽

Surface Analysis ◽

Quantum Chemical ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

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 ◽

Cited By ~ 28

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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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 ◽

Cited By ~ 49

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 ◽

Cited By ~ 8

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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