دورية أكاديمية
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Chirality and Relativistic Effects in Os 3 (CO) 12 .

التفاصيل البيبلوغرافية
العنوان: Chirality and Relativistic Effects in Os 3 (CO) 12 .
المؤلفون: Ryzhikov MR; Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia., Mirzaeva IV; Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia., Kozlova SG; Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia., Mironov YV; Nikolaev Institute of Inorganic Chemistry SB RAS, 3, Acad. Lavrentiev Ave., 630090 Novosibirsk, Russia.
المصدر: Molecules (Basel, Switzerland) [Molecules] 2021 Jun 01; Vol. 26 (11). Date of Electronic Publication: 2021 Jun 01.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: PubMed not MEDLINE; MEDLINE
أسماء مطبوعة: Original Publication: Basel, Switzerland : MDPI, c1995-
مستخلص: The energy and structural parameters were obtained for all forms of the carbonyl complex of osmium Os 3 (CO) 12 with D 3h and D 3 symmetries using density functional theory (DFT) methods. The calculations took into account various levels of relativistic effects, including those associated with nonconservation of spatial parity. It was shown that the ground state of Os 3 (CO) 12 corresponds to the D 3 symmetry and thus may be characterized either as left-twisted (D 3S ) or right-twisted (D 3R ). The D 3S ↔D 3R transitions occur through the D 3h transition state with an activation barrier of ~10 -14 kJ/mol. Parity violation energy difference (PVED) between D 3S and D 3R states equals to ~5 × 10 -10 kJ/mol. An unusual three-center exchange interaction was found inside the {Os 3 } fragment. It was found that the cooperative effects of the mutual influence of osmium atoms suppress the chirality of the electron system in the cluster.
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فهرسة مساهمة: Keywords: chirality; parity violating energy difference; quantum chemistry; relativistic effects; structure of the Os3(CO)12 clusters
تواريخ الأحداث: Date Created: 20210702 Latest Revision: 20240811
رمز التحديث: 20240812
مُعرف محوري في PubMed: PMC8199560
DOI: 10.3390/molecules26113333
PMID: 34206080
قاعدة البيانات: MEDLINE
الوصف
تدمد:1420-3049
DOI:10.3390/molecules26113333