Interplay between Cation-π and Coinage-Metal-Oxygen Interactions: An Ab Initio Study and Cambridge Structural Database Survey

ChemPhysChem ◽  
2015 ◽  
Vol 16 (5) ◽  
pp. 1008-1016 ◽  
Author(s):  
Meng Gao ◽  
Qingzhong Li ◽  
Wenzuo Li ◽  
Jianbo Cheng
Keyword(s):  
Ab Initio ◽  
Cambridge Structural Database ◽  
Ab Initio Study ◽  
Coinage Metal ◽  
Structural Database

ChemInform Abstract: Ab initio Study of Small Coinage Metal Telluride Clusters AunTem(n, m: 1, 2)

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
Q.-M. S. Rong ◽  
F. M. Liu ◽  
X. Y. Li ◽  
Y. F. Zhao ◽  
X. G. Jing
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Coinage Metal

Insights into the C–H⋯F–C hydrogen bond by Cambridge Structural Database analyses and computational studies

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26932-26940 ◽  
Author(s):  
Sagarika Dev ◽  
Sudeep Maheshwari ◽  
Angshuman Roy Choudhury
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Cambridge Structural Database ◽  
Computational Studies ◽  
Structural Database

C–H⋯F–C hydrogen bonding is analysed among fluorinated ethenes using ab initio calculations in the gas phase to understand the nature, strength and directionality of these interactions.

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

2016 ◽  
Vol 72 (3) ◽  
pp. 317-325 ◽  
Author(s):  
Dikima Bibelayi ◽  
Albert S. Lundemba ◽  
Frank H. Allen ◽  
Peter T. A. Galek ◽  
Juliette Pradon ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Crystal Engineering ◽  
Cambridge Structural Database ◽  
Bond Lengths ◽  
Partial Charges ◽  
Structural Database

In recent years there has been considerable interest in chalcogen and hydrogen bonding involving Se atoms, but a general understanding of their nature and behaviour has yet to emerge. In the present work, the hydrogen-bonding ability and nature of Se atoms in selenourea derivatives, selenoamides and selones has been explored using analysis of the Cambridge Structural Database andab initiocalculations. In the CSD there are 70 C=Se structures forming hydrogen bonds, all of them selenourea derivatives or selenoamides. Analysis of intramolecular geometries andab initiopartial charges show that this bonding stems from resonance-induced Cδ+=Seδ−dipoles, much like hydrogen bonding to C=S acceptors. C=Se acceptors are in many respects similar to C=S acceptors, with similar vdW-normalized hydrogen-bond lengths and calculated interaction strengths. The similarity between the C=S and C=Se acceptors for hydrogen bonding should inform and guide the use of C=Se in crystal engineering.

Ab initio study of coinage metal telluride clusters (M2Te)n (M=Cu, Ag, Au; n=2, 3)

2005 ◽  
Vol 717 (1-3) ◽  
pp. 91-97 ◽  
Author(s):  
Qi-Mu Su Rong ◽  
Yongfang Zhao ◽  
Xiaogong Jing ◽  
Xinying Li ◽  
Wenhui Su
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Coinage Metal

“Like–like” tetrel bonding interactions between Sn centres: a combinedab initioand CSD study

2019 ◽  
Vol 48 (30) ◽  
pp. 11208-11216 ◽  
Author(s):  
Antonio Franconetti ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Cambridge Structural Database ◽  
Structural Database

In this manuscript, we combine a search in the Cambridge Structural Database (CSD) andab initiocalculations (RI-MP2/def2-TZVP level of theory) to analyse the ability of Sn to establish ‘like–like’ tetrel bonding interactions.

Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes

2014 ◽  
Vol 16 (36) ◽  
pp. 19192-19197 ◽  
Author(s):  
Antonio Bauzá ◽  
Tiddo J. Mooibroek ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Cambridge Structural Database ◽  
Ring Size ◽  
Database Analysis ◽  
Structural Database ◽  
High Level ◽  
Carbon Bonding

High level ab initio calculations and Cambridge Structural Database analysis were used to demonstrate the importance of carbon bonding in cyclobutane rings.

scholarly journals Aliphatic–aromatic stacking interactions in cyclohexane–benzene are stronger than aromatic–aromatic interaction in the benzene dimer

2016 ◽  
Vol 18 (37) ◽  
pp. 25791-25795 ◽  
Author(s):  
D. B. Ninković ◽  
D. Z. Vojislavljević-Vasilev ◽  
V. B. Medaković ◽  
M. B. Hall ◽  
E. N. Brothers ◽  
...  
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Cambridge Structural Database ◽  
Stacking Interactions ◽  
Aromatic Stacking ◽  
Benzene Dimer ◽  
Structural Database ◽  
Aromatic Interaction

Stacking interactions between cyclohexane and benzene were studied in crystal structures from the Cambridge Structural Database and by ab initio calculations.

Ab initio study of small coinage metal telluride clusters AunTem (n, m = 1, 2)

2007 ◽  
Vol 61 (4) ◽  
Author(s):  
Q. Rong ◽  
F. Liu ◽  
X. Li ◽  
Y. Zhao ◽  
X. Jing
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Relative Stability ◽  
Relativistic Effects ◽  
Gold Clusters ◽  
Ab Initio Study ◽  
Coinage Metal ◽  
Gold Telluride ◽  
Mp2 Method ◽  
Bare Gold

AbstractThe geometries of the most stable isomers of gold telluride systems AuTe, Au2Te, and AuTe2 are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.

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