QTAIM VIEW OF Os-Os BONDING IN TRIOSMIUM CLUSTERS [Os3 (CO)9(μ-η2-C7H3 (2-CH3) NS) (μ-CH2) CH3]

被引：0

作者：

Al-Ibadi, Muhsen Abood Muhsen ^{[1
]}

Al-kirbasee, Nadia Ezzat ^{[2
]}

Alhimidi, Shatha Raheem Helal ^{[3
]}

Joda, Baker A. ^{[4
]}

Mohammed, Manal A. ^{[5
]}

机构：

[1] Univ Kufa, Coll Sci, Dept Chem, Kufa, Iraq

[2] Univ Kufa, Coll Educ Women, Dept Chem, Kufa, Iraq

[3] Al Muthanna Univ, Dept Basic Med Sci, Coll Dent, Samawah, Iraq

[4] Univ Kerbala, Coll Sci, Dept Chem, Karbala, Iraq

[5] Univ Kerbala, Dept Basic Sci, Coll Dent, Kerbala, Iraq

来源：

EGYPTIAN JOURNAL OF CHEMISTRY | 2020年 / 63卷 / 12期

关键词：

DFT calculations; QTAIM; Metal-metal bonds; Organometallic complexes; Topological analysis; EXPERIMENTAL CHARGE-DENSITY; ELECTRON-DENSITY; TOPOLOGICAL ANALYSIS; METAL-METAL; CARBONYL CLUSTERS; LIGANDS; COMPLEXES; ATOMS;

D O I：

10.21608/EJCHEM.2020.26737.2546

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The topological features of the Triosmium cluster [Os-3(CO)(9)(mu-eta(2)-C7H3(2-CH3)NS)(mu-CH2)CH3], containing carbonyl and 2-methylbenzothiazol ide ligands, has been examined using density functional theory (DFT) and QTAIM-based "Quantum Theory Atoms in Molecules". The topological parameters of the electron density in the cluster have been calculated. The QTAIM analysis of the topological features demonstrated that the core part Os(3)C1 in the cluster is significantly absence a bond critical point and its bond path between Os-1-Os-3. Whereas, the analysis Os-1-Os-2 and Os-2-Os-3 interactions revealed the occurrence of bond paths and bond critical points between these atoms. A multicentre 4c-5e interaction for the Os(3)C1 core has been proposed. The topological parameters calculation show that the interactions in the bridging 2-methylbenzothiazolide Ligand are a typical for shared shell with the existence of some double-bond character.

引用

页码：4883 / 4888

页数：6

共 50 条

[21] INFRARED AND RAMAN-SPECTRA OF HOS3(CH=CH2)(CO)10, H2OS3(C=CH2)(CO)9, AND H2OS3(CO)10 - WAVENUMBERS ASSOCIATED WITH OLEFINIC AND HYDRIDE LIGANDS AND THE METAL SKELETON
ANDREWS, JR
KETTLE, SFA
POWELL, DB
SHEPPARD, N
INORGANIC CHEMISTRY, 1982, 21 (07) : 2874 - 2877
[22] ADDITION OF THE OS-CH2 BOND IN OS3(CO)11(MU-CH2) TO PT(PPH3)2 TO GIVE THE SPIKED TRIANGULAR CLUSTER OS3PT(MU-CH2)(CO)11(PPH3)2 - AN NMR INVESTIGATION OF THE FLUXIONAL PROPERTIES OF OS3(CO)11(MU-CH2)
WILLIAMS, GD
LIESZKOVSZKY, MC
MIRKIN, CA
GEOFFROY, GL
RHEINGOLD, AL
ORGANOMETALLICS, 1986, 5 (11) : 2228 - 2233
[23] Osmium clusters derived from the reactions of [Os3(CO)10(CH3CN)2] with aminothiazole compounds:: X-ray structures of [Os3(μ-H)(CO)10(μ-C8H7N2S], [Os3(μ-H)(CO)9(μ3-η2-C3H5N2S)] and [Os3(μ-H)(CO)9(μ3-η2-C6H7ON2S)]
D'Ornelas, L
Castrillo, T
Hernández, LD
Narayan, A
Atencio, R
INORGANICA CHIMICA ACTA, 2003, 342 : 1 - 8
[24] PREPARATION AND CRYSTAL-STRUCTURES OF CA(N3)2[OS(CH3)2]2 AND SR(N3)2[OS(CH3)2]2
TAEB, A
KRISCHNER, H
KRATKY, C
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1986, 175 (3-4): : 263 - 268
[25] CRYSTAL-STRUCTURE OF OS3(CO)9(MU-2-H)2(MU-3-C=CCH2CH2CH2)
BATSANOV, AS
ANDRIANOV, VG
STRUCHKOV, YT
KORIDZE, AA
KIZAS, OA
KOLOBOVA, NE
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1987, 329 (03) : 401 - 404
[26] Theoretical topological analysis of the electron density in a series of triosmium carbonyl clusters: [Os3(CO)12], [Os3(μ-H)2(CO)10], [Os3(μ-H)(μ-OH)(CO)10], and [Os3(μ-H)(μ-Cl)(CO)10]
Van der Maelen, Juan F.
Garcia-Granda, Santiago
Cabeza, Javier A.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 968 (1-3) : 55 - 63
[27] COMPETITION BETWEEN N-H AND C-H ACTIVATION IN THE THERMOLYSIS OF OS3(CO)11[NHC(CH2)5] - THE MOLECULAR-STRUCTURE OF "OS3(CO)9(MU-2-H)2-[MU-3-NHC(CH2)4C]
SUSSFINK, G
RAITHBY, PR
INORGANICA CHIMICA ACTA-ARTICLES, 1983, 71 (MAY): : 109 - 114
[28] Formation of diastereomeric clusters (μ-H)Os3(CO) 10{μ,η2 (S,C)-S(Allyl)CHCH2CH3} in the reaction of diallylsulfide with (μ-H)2Os3(CO)10
Kirin, VP
Maksakov, VA
Virovets, AV
Golovin, AV
INORGANIC CHEMISTRY COMMUNICATIONS, 2000, 3 (05) : 224 - 226
[29] New Tri- and Pentanuclear Osmium Clusters from [Os3(CO)10(NCMe)2] and Pyrrolidine: Reactivity and X-ray Structure of [HOs3(CO)9(µ,κ2-N=C(CH3)C=NCH2CH2CH2)] and [H3Os5(CO)14(µ,η1,κ1-N=CCH2CH2CH2)]
Shahin A. Begum
Mst. Asha Aktar
Israt Jahan
Vladimir N. Nesterov
Michael G. Richmond
Shishir Ghosh
Shariff E. Kabir
Journal of Cluster Science, 2023, 34 : 1391 - 1399
[30] Intramolecular Rearrangements of >Si(O–C·=O)(CH2–CH3) and >Si(CH2–CH·–CH3)(CH2–CH3) Radicals
V. A. Radtsig
Kinetics and Catalysis, 2002, 43 : 484 - 494

← 1 2 3 4 5 →