We aim to develop novel four‐membered cyclosilylenes that contain one (1 and 2), two (3), three (4), and four (5) numbers of Si atoms at the M06/6–311 + G*, B3LYP/aug‐cc‐PVTZ, and MP2/3–21G levels of theory. These structures show high st...
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https://www.riss.kr/link?id=O113188127
2021년
-
0009-4536
2192-6549
SCI;SCIE;SCOPUS
학술저널
541-550 [※수록면이 p5 이하이면, Review, Columns, Editor's Note, Abstract 등일 경우가 있습니다.]
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
We aim to develop novel four‐membered cyclosilylenes that contain one (1 and 2), two (3), three (4), and four (5) numbers of Si atoms at the M06/6–311 + G*, B3LYP/aug‐cc‐PVTZ, and MP2/3–21G levels of theory. These structures show high st...
We aim to develop novel four‐membered cyclosilylenes that contain one (1 and 2), two (3), three (4), and four (5) numbers of Si atoms at the M06/6–311 + G*, B3LYP/aug‐cc‐PVTZ, and MP2/3–21G levels of theory. These structures show high stability and turn out as minima on their energy surfaces for showing no imaginary frequency. Structural and thermodynamic parameters, including bond length, divalent bond angle, singlet‐triplet energy gap (ΔES‐T), highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gap (ΔEH‐L), proton affinity (PA), complexation energy (ΔECom) with CO molecule, nucleophilicity (N), chemical potential (μ), and natural charges, are assessed. The final order of singlet stability appears in the order 1 > 2 > 3 > 4 > 5 at three levels of theory.
We aim to develop novel four‐membered cyclosilylenes that contain one (1 and 2), two (3), three (4), and four (5) numbers of Si atoms, at the M06/6–311+G*, B3LYP/aug‐cc‐PVTZ, and MP2/3–21G levels of theory. These structures show high stability and turn out as minima on their energy surfaces for showing no imaginary frequency. The final order of singlet stability appears in the order 1>2>3>4>5 at three levels of theory.
Issue Information: Journal of the Chinese Chemical Society 4/2021
Contents: Journal of the Chinese Chemical Society 4/2021
Cover: Journal of the Chinese Chemical Society 4/2021
Preview: Journal of the Chinese Chemical Society 4/2021