Quantitative vapor-phase IR intensities and DFT computations to predict absolute IR spectra based on molecular structure: I. Alkanes

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2013.07.005 ◽

2013 ◽

Vol 129 ◽

pp. 298-307 ◽

Cited By ~ 15

Author(s):

Stephen D. Williams ◽

Timothy J. Johnson ◽

Steven W. Sharpe ◽

Veronica Yavelak ◽

R.P. Oates ◽

...

Keyword(s):

Molecular Structure ◽

Ir Spectra ◽

Vapor Phase ◽

Dft Computations ◽

Ir Intensities

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ChemInform Abstract: MOLECULAR STRUCTURE OF 1,2-BIS(TRIFLUOROMETHYL)DITHIETE BY VAPOR PHASE ELECTRON DIFFRACTION

Chemischer Informationsdienst ◽

10.1002/chin.197618085 ◽

1976 ◽

Vol 7 (18) ◽

pp. no-no

Author(s):

J. LAWRENCE HENCHER ◽

QUANG SHEN ◽

DENNIS G. TUCK

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Vapor Phase

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Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone–ferric complex: DFT study

Polyhedron ◽

10.1016/j.poly.2016.06.041 ◽

2016 ◽

Vol 117 ◽

pp. 623-627 ◽

Cited By ~ 11

Author(s):

Sadegh Kaviani ◽

Mohammad Izadyar ◽

Mohammad Reza Housaindokht

Keyword(s):

Molecular Structure ◽

Ir Spectra ◽

Spin State ◽

Quantum Chemical ◽

Chemical Reactivity ◽

Binding Energies ◽

Dft Study ◽

Reactivity Indices

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ChemInform Abstract: The Vibrational Spectra, Molecular Structure and Conformation of Organic Azides. Part 10. A Review of the Structures Obtained from Vapor Phase, Crystallographic and Theoretical Studies, and of the Vibrational Spectra and Force Constan

ChemInform ◽

10.1002/chin.199013345 ◽

1990 ◽

Vol 21 (13) ◽

Author(s):

P. KLAEBOE ◽

C. J. NIELSEN

Keyword(s):

Molecular Structure ◽

Vapor Phase ◽

Vibrational Spectra ◽

Theoretical Studies ◽

Organic Azides

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ChemInform Abstract: THE MOLECULAR STRUCTURE AND CONFORMATION OF ACETAMIDES IN THE VAPOR PHASE. PART II. 2-IODOACETAMIDE

Chemischer Informationsdienst ◽

10.1002/chin.198022066 ◽

1980 ◽

Vol 11 (22) ◽

Author(s):

S. SAMDAL ◽

R. SEIP

Keyword(s):

Molecular Structure ◽

Vapor Phase

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Vapor Phase Laser Photochemistry and Determination by Electron Diffraction of the Molecular Structure of [(tBu)GaS]4: Evidence for the Retention of the Ga4S4 Cubane Core during the MOCVD Growth of Cubic GaS

Organometallics ◽

10.1021/om00002a017 ◽

1995 ◽

Vol 14 (2) ◽

pp. 690-697 ◽

Cited By ~ 26

Author(s):

William M. Cleaver ◽

Michael Spaeth ◽

Drahomir Hnyk ◽

Graeme McMurdo ◽

Michael B. Power ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Vapor Phase ◽

Mocvd Growth

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Molecular structure and photochemical reactivity. XII. Vapor-phase photochemistry of acrolein at 3130 A

Journal of the American Chemical Society ◽

10.1021/ja01031a003 ◽

1969 ◽

Vol 91 (3) ◽

pp. 547-550 ◽

Cited By ~ 28

Author(s):

J. W. Coomber ◽

James N. Pitts

Keyword(s):

Molecular Structure ◽

Vapor Phase ◽

Photochemical Reactivity

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Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09075-4 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 325-342 ◽

Cited By ~ 22

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczynski

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Theory Versus

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ChemInform Abstract: Expert System Approach for Vapor-Phase IR Spectra of Aromatic Compounds

ChemInform ◽

10.1002/chin.199235293 ◽

2010 ◽

Vol 23 (35) ◽

pp. no-no

Author(s):

D. PYO ◽

H. HWANG ◽

J. LEE

Keyword(s):

Expert System ◽

Ir Spectra ◽

Vapor Phase ◽

Aromatic Compounds ◽

System Approach

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Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:6<686::aid-qua2>3.0.co;2-b ◽

2000 ◽

Vol 76 (6) ◽

pp. 686-699 ◽

Cited By ~ 28

Author(s):

Ying Xue ◽

Daiqian Xie ◽

Guosen Yan

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Force Field ◽

Density Functional ◽

Mechanical Force ◽

Quantum Mechanical ◽

Functional Theory ◽

Field Approach

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Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study

Journal of Molecular Modeling ◽

10.1007/s00894-016-2953-9 ◽

2016 ◽

Vol 22 (4) ◽

Cited By ~ 11

Author(s):

Qingzhu Liu ◽

Ling Qiu ◽

Yang Wang ◽

Gaochao Lv ◽

Guiqing Liu ◽

...

Keyword(s):

Molecular Structure ◽

Zoledronic Acid ◽

Thermodynamic Properties ◽

Ir Spectra ◽

Solvent Effect ◽

Chemical Stability ◽

Dft Study

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