Normal Vibrational Mode Analysis and Assignment of Benzimidazole by ab Initio and Density Functional Calculations and Polarized Infrared and Raman Spectroscopy

The Journal of Physical Chemistry A ◽

10.1021/jp0256948 ◽

2002 ◽

Vol 106 (40) ◽

pp. 9196-9203 ◽

Author(s):

M. A. Morsy ◽

M. A. Al-Khaldi ◽

A. Suwaiyan

Keyword(s):

Raman Spectroscopy ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Vibrational Mode ◽

Mode Analysis ◽

Infrared And Raman Spectroscopy ◽

Normal Vibrational Mode

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1,1,2-Triiododisilane (I 2 HSi–SiH 2 I): molecular structure, internal rotation and vibrational properties determined by gas-phase electron diffraction, infrared and Raman spectroscopy, and ab initio molecular orbital- and density functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00224-0 ◽

1999 ◽

Vol 509 (1-3) ◽

pp. 237-254 ◽

Author(s):

T.H. Johansen ◽

K. Hagen ◽

K. Hassler ◽

G. Tekautz ◽

R. Stølevik

Keyword(s):

Molecular Structure ◽

Raman Spectroscopy ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Density Functional Calculations ◽

Density Functional ◽

Vibrational Properties ◽

Infrared And Raman Spectroscopy ◽

Gas Phase Electron Diffraction

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Density functional theory and Raman spectroscopy applied to structure and vibrational mode analysis of 1,1′,3,3′-tetraethyl-5,5′,6,6′-tetrachloro- benzimidazolocarbocyanine iodide and its aggregate

The Journal of Chemical Physics ◽

10.1063/1.3535595 ◽

2011 ◽

Vol 134 (6) ◽

pp. 064325 ◽

Author(s):

Metin Aydin ◽

Özge Dede ◽

Daniel L. Akins

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Vibrational Mode ◽

Mode Analysis ◽

Functional Theory

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Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b03323 ◽

2015 ◽

Vol 120 (8) ◽

pp. 1429-1436 ◽

Author(s):

Sean A. Fischer ◽

Tyler W. Ueltschi ◽

Patrick Z. El-Khoury ◽

Amanda L. Mifflin ◽

Wayne P. Hess ◽

...

Keyword(s):

Molecular Dynamics ◽

Raman Spectroscopy ◽

Ab Initio ◽

Normal Mode ◽

Normal Mode Analysis ◽

Ab Initio Molecular Dynamics ◽

Mode Analysis ◽

Infrared And Raman Spectroscopy

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1,2-Diiododisilane and 1,1,2,2-tetraiododisilane: a reinvestigation of the molecular structures and vibrational properties by gas-phase electron diffraction, temperature dependent Raman spectroscopy, and ab initio molecular orbital- and density functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00631-7 ◽

2001 ◽

Vol 598 (2-3) ◽

pp. 171-195 ◽

Author(s):

Tore H. Johansen ◽

Karl Hassler ◽

Günter Tekautz ◽

Kolbjørn Hagen

Keyword(s):

Raman Spectroscopy ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Density Functional Calculations ◽

Density Functional ◽

Molecular Structures ◽

Vibrational Properties ◽

Temperature Dependent ◽

Gas Phase Electron Diffraction

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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The conversion of 3- and 4-hydroxybenzonitriles (m- and p-cyanophenols) into oxyanions, followed by IR spectra, ab initio and density functional calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2003.12.022 ◽

2004 ◽

Vol 692 (1-3) ◽

pp. 23-35 ◽

Author(s):

Miglena K. Georgieva ◽

Polina N. Angelova ◽

Ivan G. Binev

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional

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Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

The Journal of Physical Chemistry A ◽

10.1021/jp021731j ◽

2003 ◽

Vol 107 (11) ◽

pp. 1811-1818 ◽

Author(s):

M. Bolboaca ◽

T. Iliescu ◽

Cs. Paizs ◽

F. D. Irimie ◽

W. Kiefer

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Enhanced Raman Spectroscopy ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman

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Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2008.11.077 ◽

2009 ◽

Vol 468 (4-6) ◽

pp. 162-165 ◽

Author(s):

H.J. Gotsis ◽

I. Rivalta ◽

E. Sicilia ◽

N. Russo

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

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Bonding at metal-ceramic interfaces; AB Initio density-functional calculations for Ti and Ag on MgO

Acta Metallurgica et Materialia ◽

10.1016/0956-7151(92)90257-f ◽

1992 ◽

Vol 40 ◽

pp. S1-S10 ◽

Author(s):

U. Scho¨nberger ◽

O.K. Andersen ◽

M. Methfessel

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Metal Ceramic ◽

Ceramic Interfaces

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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963360800368x ◽

2008 ◽

Vol 07 (02) ◽

pp. 277-286 ◽

Author(s):

ABEDIEN ZABARDASTI ◽

SAEID AMANI ◽

MARYAM SALEHNASSAJ ◽

ALI H. KIANFARD

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Cluster Size ◽

Density Functional ◽

Theoretical Study ◽

Cooperative Effect ◽

Stabilization Energy ◽

Topological Parameters ◽

Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

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