Vibrational analysis of infrared spectra of matrix-isolated transient silenes on basis of density functional theory calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00398-0 ◽

1998 ◽

Vol 443 (1-3) ◽

pp. 175-189 ◽

Author(s):

Valery N. Khabashesku ◽

Konstantin N. Kudin ◽

John L. Margrave

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

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 ◽

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

Download Full-text

Vibrational spectra of alkylamino substituted phthalocyanine compounds: Density functional theory calculations

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424618500591 ◽

2018 ◽

Vol 22 (09n10) ◽

pp. 771-776 ◽

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Orbitals ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Theoretical Investigations

The infrared spectra of tetrakis(dibutylamino) phthalocyanine and octakis(dibutylamino) compounds were studied via theoretical investigations. The results reveal deep fusion of the peripheral alkylamino moieties with the phthalocyanine chromophore in the tetrakis(dibutylamino)- but not in the octakis(dibutylamino)-phthalocyanine compounds. The successive localized molecular orbitals (LMO) and bond order analyses give support for the infrared vibrational results.

Download Full-text

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.048 ◽

2012 ◽

Vol 94 ◽

pp. 152-163 ◽

Author(s):

Amanda P. Neves ◽

Maria D. Vargas ◽

Claudio A. Téllez Soto ◽

Joanna M. Ramos ◽

Lorenzo do C. Visentin ◽

...

Keyword(s):

Density Functional Theory ◽

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Download Full-text

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 ◽

Download Full-text

Reactions of Laser-Ablated Boron Atoms with Methyl Halides in Excess Argon. Infrared Spectra and Density Functional Theory Calculations on CH3BX, CH2BX, and CHBX (X = F,Cl,Br)

The Journal of Physical Chemistry A ◽

10.1021/jp0017689 ◽

2000 ◽

Vol 104 (41) ◽

pp. 9295-9301 ◽

Author(s):

Dominick V. Lanzisera ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Methyl Halides ◽

Functional Theory ◽

Download Full-text

Matrix Infrared Spectra and Density Functional Theory Calculations of Manganese and Rhenium Hydrides

The Journal of Physical Chemistry A ◽

10.1021/jp034392i ◽

2003 ◽

Vol 107 (20) ◽

pp. 4081-4091 ◽

Author(s):

Xuefeng Wang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

Density Functional Theory Calculations of the Structures, Binding Energies, and Infrared Spectra of Methanol Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp963763a ◽

1998 ◽

Vol 102 (1) ◽

pp. 82-94 ◽

Author(s):

Fredrick C. Hagemeister ◽

Christopher J. Gruenloh ◽

Timothy S. Zwier

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Binding Energies ◽

Functional Theory

Download Full-text

Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.04.013 ◽

2010 ◽

Vol 76 (5) ◽

pp. 502-512 ◽

Author(s):

J. Karpagam ◽

N. Sundaraganesan ◽

S. Kalaichelvan ◽

S. Sebastian

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

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

10.1002/chin.200226232 ◽

2010 ◽

Vol 33 (26) ◽

pp. no-no

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

Download Full-text

Infrared Spectra and Density Functional Theory Calculations of Group 4 Transition Metal Sulfides

The Journal of Physical Chemistry A ◽

10.1021/jp0202183 ◽

2002 ◽

Vol 106 (26) ◽

pp. 6295-6301 ◽

Author(s):

Binyong Liang ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Metal Sulfides ◽

Transition Metal Sulfides ◽

Functional Theory ◽

Download Full-text