SCIRP Mobile Website
Paper Submission

Why Us? >>

  • - Open Access
  • - Peer-reviewed
  • - Rapid publication
  • - Lifetime hosting
  • - Free indexing service
  • - Free promotion service
  • - More citations
  • - Search engine friendly

Free SCIRP Newsletters>>

Add your e-mail address to receive free newsletters from SCIRP.

 

Contact Us >>

WhatsApp  +86 18163351462(WhatsApp)
   
Paper Publishing WeChat
Book Publishing WeChat
(or Email:book@scirp.org)

Article citations

More>>

Sinnokrot, M.O., Valeev, E.F. and Sherrill, C.D. (2002) Estimates of the Ab Initio Limit for π-π Interactions:? The Benzene Dimer. Journal of American Chemical Society, 124, 10887-10893.
https://doi.org/10.1021/ja025896h

has been cited by the following article:

  • TITLE: Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations

    AUTHORS: Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah

    KEYWORDS: Phenolic System, π-π Stacking, B3LYP, M062X

    JOURNAL NAME: Computational Chemistry, Vol.6 No.4, October 20, 2018

    ABSTRACT: Aromatic systems like phenol, diphenol, cyano benzene, chloro benzene, aniline etc shows effective π-π stacking interactions, long range van der Waals forces; ion-π interactions etc. and these forces of interactions play an crucial role in the stability of stacked π-dimeric system. On the other hand, substituents and conformational change in the stacked dimmers of aromatic system may also change the stability of different stacked dimers. In this current study, stacked phenolic dimmers (both phenol and diphenol) have been taken for investigation of the stacking π-π interaction. But, the stacking interactions are also greatly affected by the conformational change with internal rotation (i.e. dihedral angle, φ) between the stacked dimers. It is generally accepted that larger basis sets are required for the highly accurate calculation of interaction energies for any stacked aromatic models. But, it has recently been reported that M062X/6-311++G(d,p) basis set is effectively better than that of B3LYP/6-311++G(d,p) for determining the interaction energies for any kind of long range interaction in aromatic systems. Therefore, all the calculations were carried out by using M062X/6-311++G(d,p) basis set. However, in most of the cases the calculated π-π stacking interaction energies show almost same result for both DFT and ab initio methods.