Molecular structure, electronic structure and vibrational spectra of metal-free, N,N′-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.08.029 ◽

2005 ◽

Vol 755 (1-3) ◽

pp. 179-186 ◽

Author(s):

Xianxi Zhang ◽

Zhongqiang Liu ◽

Ning Sheng ◽

Jianzhuang Jiang

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Download Full-text

The Molecular and Electronic Structure of Tris(dimethylarsino)amine (Me2As)3N

Zeitschrift für Naturforschung B ◽

10.1515/znb-1999-1209 ◽

1999 ◽

Vol 54 (12) ◽

pp. 1529-1531 ◽

Author(s):

Alexander Jockisch ◽

Hubert Schmidbaur

Keyword(s):

Molecular Structure ◽

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

X Ray Diffraction ◽

X Ray ◽

Paddle Wheel ◽

Molecular And Electronic Structure

The molecular structure of tris(dimethylarsino)amine has been determined by X-ray diffraction methods. The compound has a planar AS3N core unit with a paddle-wheel conformation of the three Me2As groups. This structure was also confirmed by density functional calculations.

Download Full-text

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 1,2-dichloro-4-nitrobenzene and 2,3,5,6-tetrachloro-1-nitrobenzene based on density functional calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2011.10.024 ◽

2012 ◽

Vol 86 ◽

pp. 196-204 ◽

Author(s):

V. Krishnakumar ◽

D. Barathi ◽

R. Mathammal

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Nmr Studies ◽

Download Full-text

Revised molecular structure and vibrational spectra of tetraaqua(orotato)nickel(II) monohydrate: band assignment based on density functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(01)00893-6 ◽

2002 ◽

Vol 606 (1-3) ◽

pp. 241-251 ◽

Author(s):

Rafał Wysokiński ◽

Barbara Morzyk-Ociepa ◽

Tadeusz Głowiak ◽

Danuta Michalska

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Band Assignment

Download Full-text

The molecular, electronic structures and vibrational spectra of metal-free, N,N′-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.11.027 ◽

2006 ◽

Vol 65 (2) ◽

pp. 467-480 ◽

Author(s):

Zhongqiang Liu ◽

Xianxi Zhang ◽

Yuexing Zhang ◽

Renjie Li ◽

Jianzhuang Jiang

Keyword(s):

Vibrational Spectra ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Molecular Electronic ◽

Download Full-text

Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2,3,4,5,6-Penta Bromo Toluene and Bromo Durene based on density functional calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.12.070 ◽

2014 ◽

Vol 125 ◽

pp. 201-210 ◽

Author(s):

V. Krishna Kumar ◽

S. Suganya ◽

R. Mathammal

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Nmr Studies ◽

Download Full-text

Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(μ-BiPh)2] and [Re2(CO)8(μ-BiPh2)2] clusters

10.1016/j.poly.2010.12.022 ◽

2011 ◽

Vol 30 (5) ◽

pp. 846-850 ◽

Author(s):

Eduardo Schott ◽

Ximena Zárate ◽

Ramiro Arratia-Pérez

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Download Full-text

The synthesis, characterization and properties of alkyl complexes of the type [CpFe(CO)2R] (Cp=η5-C5(CH3)5; R=n-C3H7 to n-C12H25); the X-ray crystal and molecular structure of [Cp*Fe(CO)2(n-C5H11)] and molecular orbital and density functional calculations on the β-hydride elimination of [CpFe(CO)2(CH2CH3)]

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(99)00260-0 ◽

1999 ◽

Vol 587 (1) ◽

pp. 28-37 ◽

Author(s):

R.Oliver Hill ◽

Charles F. Marais ◽

John R. Moss ◽

Kevin J. Naidoo

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Density Functional Calculations ◽

Density Functional ◽

Crystal And Molecular Structure ◽

X Ray ◽

Alkyl Complexes ◽

Hydride Elimination

Download Full-text

Elastic stability and electronic structure of tantalum boride investigated via first-principles density functional calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2012.05.007 ◽

2012 ◽

Vol 73 (10) ◽

pp. 1197-1202 ◽

Author(s):

Hai-Hua Chen ◽

Yan Bi ◽

Yan Cheng ◽

Guangfu Ji ◽

Lingcang Cai

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Elastic Stability

Download Full-text

An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

Solid State Communications ◽

10.1016/j.ssc.2010.04.012 ◽

2010 ◽

Vol 150 (27-28) ◽

pp. 1238-1240 ◽

Author(s):

Maryam Mirzaei ◽

Mahmoud Mirzaei

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Structure Study ◽

Coupling Constants ◽

Quadrupole Coupling ◽

Download Full-text

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Download Full-text