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

Xin Chen; Chiming Wang; Yuxiang Chen; Dongdong Qi; Jianzhuang Jiang

doi:10.1142/s1088424618500591

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 ◽

Cited By ~ 2

Author(s):

Xin Chen ◽

Chiming Wang ◽

Yuxiang Chen ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Bond Order ◽

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.

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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 ◽

Cited By ~ 160

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

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Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.077 ◽

2014 ◽

Vol 122 ◽

pp. 375-386 ◽

Cited By ~ 6

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

Jayakumary Isac

Keyword(s):

Density Functional Theory ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory

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Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

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Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/04/398-408 ◽

2013 ◽

Vol 26 (4) ◽

pp. 398-408 ◽

Cited By ~ 2

Author(s):

Hui‐ling Gao ◽

Fang Chen ◽

Chun‐lei Wang ◽

Guo‐bing Wang ◽

Dong‐ming Chen

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

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Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol

Journal of Raman Spectroscopy ◽

10.1002/jrs.2297 ◽

2009 ◽

Vol 40 (11) ◽

pp. 1551-1556 ◽

Cited By ~ 24

Author(s):

V. Krishnakumar ◽

N. Jayamani ◽

R. Mathammal ◽

K. Parasuraman

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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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 ◽

Cited By ~ 6

Author(s):

Dominick V. Lanzisera ◽

Lester Andrews

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Methyl Halides ◽

Functional Theory ◽

Excess Argon

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Density functional theory calculations and vibrational spectra ofp-bromonitrobenzene

Journal of Raman Spectroscopy ◽

10.1002/jrs.2203 ◽

2009 ◽

Vol 40 (8) ◽

pp. 936-940 ◽

Cited By ~ 7

Author(s):

V. Krishnakumar ◽

N. Jayamani ◽

R. Mathammal

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Molecular conformational analysis, vibrational spectra, NBO, NLO, HOMO–LUMO and molecular docking studies of ethyl 3-( E )-(anthracen-9-yl)prop-2-enoate based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.05.092 ◽

2015 ◽

Vol 150 ◽

pp. 533-542 ◽

Cited By ~ 16

Author(s):

Y. Sheena Mary ◽

Hema Tresa Varghese ◽

C. Yohannan Panicker ◽

Thies Thiemann ◽

Abdulaziz A. Al-Saadi ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Conformational Analysis ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Docking Studies ◽

Functional Theory ◽

Molecular Docking Studies ◽

Homo Lumo

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Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2004.03.038 ◽

2005 ◽

Vol 61 (1-2) ◽

pp. 253-260 ◽

Cited By ~ 95

Author(s):

V. Krishnakumar ◽

R.John Xavier

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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