Vibrational Spectra and Electronic Structure of 1-Germatranol, 1,1-Quasi-Germatrandiole, and 1,1,1-Hypogermatrantriole (HO)(4-n) Ge(OCH2CH2) (n) NR3-n (R = H, Me; n=1-3) Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2014, Volume: 55, Number: 3, Pages: 431-437 Pages count : 7 DOI: 10.1134/S0022476614030068 | ||||||||
Tags | 1,1,1-hypogermatrantriole, 1,1-quasi-germatrandiole, 1-germatranol, molecular structure, vibrational spectra | ||||||||
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Abstract:
IR spectra of 1-germatranol, 1,1-quasi-germatrandiole, 1,1,1-hypogermatrantriole with a general formula (HO)4−n Ge(OCH2CH2) n NR3−n (n = 1–3) are obtained. At the B3LYP/aug-cc-pVDZ density functional level the equilibrium structures and vibrational spectra of these compounds along with their hydrogen-bonded dimers are calculated. Based on the calculations the band assignment is performed in the IR spectra of 1-germatranol, 1,1-quasi-germatrandiole, and 1,1,1-hypogermatrantriole. The existence of dimers is manifested in the IR spectra as the absence of bands in the frequency ranges characteristic of the bending vibrations of Ge-OH groups and the presence of bands in the vibrational range of hydrogen-bonded germatranyl groups.
Cite:
Ignatʹev I.S.
, Voronkov M.G.
, Kochina T.A.
, Samokhin G.S.
, Belyaeva V.V.
, Khai'kin S.Y.
Vibrational Spectra and Electronic Structure of 1-Germatranol, 1,1-Quasi-Germatrandiole, and 1,1,1-Hypogermatrantriole (HO)(4-n) Ge(OCH2CH2) (n) NR3-n (R = H, Me; n=1-3)
Journal of Structural Chemistry. 2014. V.55. N3. P.431-437. DOI: 10.1134/S0022476614030068 WOS Scopus РИНЦ
Vibrational Spectra and Electronic Structure of 1-Germatranol, 1,1-Quasi-Germatrandiole, and 1,1,1-Hypogermatrantriole (HO)(4-n) Ge(OCH2CH2) (n) NR3-n (R = H, Me; n=1-3)
Journal of Structural Chemistry. 2014. V.55. N3. P.431-437. DOI: 10.1134/S0022476614030068 WOS Scopus РИНЦ
Original:
Игнатьев И.С.
, Воронков М.Г.
, Кочина Т.А.
, Самохин Г.С.
, Беляева В.В.
, Хайкин С.Я.
Колебательные спектры и электронная структура 1-герматранола, 1,1-квазигерматрандиола и 1,1,1-гипогерматрантриола (HO) 4-NGE(OCH 2CH 2) NNR 3-N (R = H, ME; N = 1-3)
Журнал структурной химии. 2014. Т.55. №3. С.462-468. RSCI РИНЦ
Колебательные спектры и электронная структура 1-герматранола, 1,1-квазигерматрандиола и 1,1,1-гипогерматрантриола (HO) 4-NGE(OCH 2CH 2) NNR 3-N (R = H, ME; N = 1-3)
Журнал структурной химии. 2014. Т.55. №3. С.462-468. RSCI РИНЦ
Dates:
Submitted: | Apr 11, 2013 |
Published print: | May 1, 2014 |
Published online: | Jul 24, 2014 |
Identifiers:
Web of science | WOS:000339889200006 |
Scopus | 2-s2.0-84904795192 |
Elibrary | 23969434 |
Chemical Abstracts | 2014:1209880 |
Chemical Abstracts (print) | 161:446877 |
OpenAlex | W2070399228 |