Barriers to Internal Rotation in Molecules of the RXXR and R2YYR2 Type Full article
Journal |
Theoretical and Experimental Chemistry
ISSN: 0040-5760 , E-ISSN: 1573-935X |
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Output data | Year: 1975, Volume: 9, Number: 6, Pages: 643–648 Pages count : 6 DOI: 10.1007/BF00523806 | ||
Tags | Internal Rotation | ||
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Abstract:
Total energies and interaction energies of the 2 central heteroatoms of Me2X2 (X = O, S, Se, Te) were calculated by the extended Hueckel and CNDO/2 methods as a function of the dihedral angle (φ). The same calculations were carried out for N2H4 and CH2-CH2- (I) by the above methods and by an ab initio method. Bond populations between the central atoms of H2S2, N2H4, and I were also calculated as a function of φ. Rotational barriers were calculated for all the above mols. and for F2X2 (X = O, S, Se, Te), (CF3)2Se2, H2O2, Cl2S2, and Br2S2 by the extended Hueckel method. These barriers depended on the interaction energy of the central atoms.
Cite:
Minyaev R.M.
, Minkin V.I.
, Zakharov I.I.
, Sadekov I.D.
Barriers to Internal Rotation in Molecules of the RXXR and R2YYR2 Type
Theoretical and Experimental Chemistry. 1975. V.9. N6. P.643–648. DOI: 10.1007/BF00523806 Scopus
Barriers to Internal Rotation in Molecules of the RXXR and R2YYR2 Type
Theoretical and Experimental Chemistry. 1975. V.9. N6. P.643–648. DOI: 10.1007/BF00523806 Scopus
Original:
Миняев Р.М.
, Минкин В.И.
, Захаров И.И.
, Садеков И.Д.
Барьеры внутреннего вращения в молекулах типа RXXR и R2YYR2
Теоретическая и экспериментальная химия. 1973. Т.9. №6. С.816-822.
Барьеры внутреннего вращения в молекулах типа RXXR и R2YYR2
Теоретическая и экспериментальная химия. 1973. Т.9. №6. С.816-822.
Dates:
Submitted: | Dec 11, 1972 |
Published print: | Nov 1, 1975 |
Identifiers:
Scopus | 2-s2.0-2942732089 |
OpenAlex | W1999332709 |