Square tetravalent chalcogen bonds in dimeric aggregates: a joint crystallographic survey and theoretical study

CrystEngComm ◽  
2022 ◽  
Author(s):  
Jinwei Liang ◽  
Yulong Shi ◽  
Yunxiang Lu ◽  
Zhijian Xu ◽  
Honglai Liu
Keyword(s):  
Crystal Structures ◽  
Theoretical Study ◽  
Theoretical Studies ◽  
Dimeric Aggregates

Chalcogen bonds (ChBs) involving hypervalent chalcogen atoms have been the target of several recent crystallographic and theoretical studies. In this work, we firstly gathered a large number of crystal structures...

scholarly journals Thiophene-containing thiolato dimers, oxygen inserted Cu(II) complex, crystal structures, molecular docking and theoretical studies

2016 ◽  
Vol 69 (11-13) ◽  
pp. 2015-2023 ◽  
Author(s):  
Shaikh M. Mobin ◽  
Mohd. Tauqeer ◽  
Akbar Mohammad ◽  
Veenu Mishra ◽  
Pratibha Kumari
Keyword(s):  
Molecular Docking ◽  
Crystal Structures ◽  
Theoretical Studies ◽  
Complex Crystal

Syntheses, Crystal Structures, Transport Properties, and Theoretical Studies of Five Members of the MAn2Q5Family: SrU2S5, BaU2Se5, PbU2S5, BaTh2S5, and BaU2Te5

2014 ◽  
Vol 53 (21) ◽  
pp. 11626-11632 ◽  
Author(s):  
Jai Prakash ◽  
Mariya S. Tarasenko ◽  
Adel Mesbah ◽  
Sébastien Lebègue ◽  
Christos D. Malliakas ◽  
...  
Keyword(s):  
Transport Properties ◽  
Crystal Structures ◽  
Theoretical Studies

P2S2-Bridged binuclear metal carbonyls from dimerization of coordinated thiophosphoryl groups: a theoretical study

2020 ◽  
Vol 44 (30) ◽  
pp. 12942-12948
Author(s):  
Zhong Zhang ◽  
Zuqing Chen ◽  
Zhipeng Yang ◽  
Jianping Wang ◽  
Liang Pu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Theoretical Studies ◽  
Metal Carbonyls ◽  
Binuclear Metal

Theoretical studies indicate the complexes M(CO)n(PS) with bent 1-e/2-e donor PS groups to be unstable for giving the stable M(CO)n−1(PS) with linear 3-e donor PS groups. In addition, only Mn2(CO)8(P2S2) is energetically viable from the Mn(CO)4(PS).

Theoretical Study of Ethylene Addition to O=W(=CH2)(CH3)2

2007 ◽  
Vol 62 (3) ◽  
pp. 367-372 ◽  
Author(s):  
Robin Haunschild ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Stable Isomer ◽  
Functional Theory ◽  
B3lyp Level ◽  
Rhenium Compound ◽  
Favorable Reaction

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significant differences. The energetically most favourable reaction of the tungsten system W1 is the [2+2]W,C addition across theW=C double bond yielding the metallacyclobutane W3a which then rearranges to the slightly more stable isomer W3b. The [2+2]Re,C addition of the rhenium compound yielding the metallacyclobutane Re3a has the lowest activation barrier for the ethylene addition to the rhenium system, but the reaction is endothermic while the exothermic formation of the more stable isomer Re3b has a much higher activation barrier. The [3+2]C,O addition Os1+C2H4→Os2 is the thermodynamically most favorable reaction of the osmium compound.

14N and81Br Quadrupolar Nuclei as Sensitive NMR Probes ofn-Alkyltrimethylammonium Bromide Crystal Structures. An Experimental and Theoretical Study

2009 ◽  
Vol 113 (35) ◽  
pp. 11906-11920 ◽  
Author(s):  
Bruno Alonso ◽  
Dominique Massiot ◽  
Pierre Florian ◽  
Henrich H. Paradies ◽  
Philippe Gaveau ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Theoretical Study ◽  
Quadrupolar Nuclei
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