Article ; Online: Methoxyacetone revisited.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
2023 Volume 308, Page(s) 123651
Abstract: Conformational space of methoxyacetone (MA) was studied at the MP2/6-311++G(d,p) and DFT(B3LYP)/6-311++G(d,p) levels of theory. Computations predict MA to adopt four conformations, resulting from internal rotations around the O=C-C-O (Trans, Cis) and C-C- ...
Abstract | Conformational space of methoxyacetone (MA) was studied at the MP2/6-311++G(d,p) and DFT(B3LYP)/6-311++G(d,p) levels of theory. Computations predict MA to adopt four conformations, resulting from internal rotations around the O=C-C-O (Trans, Cis) and C-C-O-C (trans, gauche) dihedral angles. The Tt (Trans-trans) conformer is the most stable. The computed energies of two gauche (Tg and Cg) conformers fall in the 3-8 kJ mol |
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Language | English |
Publishing date | 2023-11-17 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 210413-1 |
ISSN | 1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425 |
ISSN (online) | 1873-3557 |
ISSN | 0370-8322 ; 0584-8539 ; 1386-1425 |
DOI | 10.1016/j.saa.2023.123651 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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