scholarly journals Contribution of Nitrogen Heteroatom to Anion-π Interaction of N-heterocyclic Anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) with Chloride Anion

2021 ◽  
Author(s):  
Huan Zhang ◽  
Bingqiang Wang ◽  
Shuangli Du ◽  
Pingyu Kuai ◽  
Baojing Guo
Keyword(s):  
Aromatic Ring ◽  
Electrostatic Interactions ◽  
Decomposition Analysis ◽  
Chloride Anion ◽  
Energy Decomposition Analysis ◽  
Dispersion Forces ◽  
Biological Processes ◽  
Energy Decomposition ◽  
Present Contribution ◽  
Π Interactions

N-heterocyclic aromatic in anion-π interaction has been playing a crucial role in a host of chemical and biological processes. In the present contribution, several different complexes composed of N-heterocyclic anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) and chloride anion are investigated at the atomic level. We find that anion-π interactions are enhanced with the increasing number of N atoms. In addition, positions of nitrogen heteroatoms also have a significant effect on this interaction. Contributions of α, β and γ N atoms are in order of Nβ>Nγ>Nα. Moreover, energy decomposition analysis indicates that electrostatic interactions are the dominant stabilizing forces when chloride anion locates above aromatic ring, while the influence of other terms becomes significant when chloride anion deviates from aromatic ring. It is worth noting that dispersion forces play an important role in those anion-π interactions.

Cation-π Interactions in Serotonin:  Conformational, Electronic Distribution, and Energy Decomposition Analysis

2006 ◽  
Vol 2 (3) ◽  
pp. 746-760 ◽  
Author(s):  
Jaturong Pratuangdejkul ◽  
Pascale Jaudon ◽  
Claire Ducrocq ◽  
Wichit Nosoongnoen ◽  
Georges-Alexandre Guerin ◽  
...  
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Π Interactions ◽  
Electronic Distribution

scholarly journals Substituent Effects on the σ···π Interactions Between Au6 Cluster and Substituted Benzene

2021 ◽  
Author(s):  
Qiang Zhao
Keyword(s):  
Quantum Chemical ◽  
Decomposition Analysis ◽  
Substituent Effects ◽  
Interaction Region ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Chemical Methods ◽  
Π Interactions ◽  
Quantum Chemical Methods ◽  
Indicator Analysis

Abstract The σ···π interactions in the Au6···PhX (X=H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and -withdrawing substituent. The structure and binding strength of the complexes are examined. The interactions between Au6 cluster and various substituted benzene become strengthened relative to the Au6···benzene complex. The interaction region indicator analysis was performed, and the interaction region and interaction between the substituent and Au6 cluster are discussed. It is found that the substituent effects on the σ···π interactions between Au6 cluster and substituted benzene are different from π···π interactions of benzene dimer. Energy decomposition analysis was carried out to study the nature of σ···π interactions, and the substituent effects are mainly reflected on the electrostatic interaction and dispersion.

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

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