Issue 47, 2009
From the journal:

Physical Chemistry Chemical Physics

A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

Mridula Guin,a   G. Naresh Patwari,*a   S. Karthikeyanb  and  Kwang S. Kim*b  

* Corresponding authors

a Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076 India
E-mail: naresh@chem.iitb.ac.in

b Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
E-mail: kim@postech.ac.kr

Abstract

The IR-UV double resonance spectroscopy of a complex between phenylacetylene and 1,3,5-triazine reveals that the acetylene C–H group of phenylacetylene is minimally perturbed due to its interaction with 1,3,5-triazine. Further, the IR spectrum clearly indicates that 1,3,5-triazine primarily interacts with π-electron density of the benzene ring in phenylacetylene. Geometries obtained at the DFT/MO6-2X and MP2/aug-cc-pVDZ levels, combined with highly accurate energy calculations at the complete basis set (CBS) limit of CCSD(T), establish formation of the displaced π-stacked heterodimer between phenylacetylene and 1,3,5-triazine.

Graphical abstract: A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/B911640K
Article type
Paper
Submitted
15 Jun 2009
Accepted
23 Sep 2009
First published
20 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 11207-11212

Permissions

Request permissions

A π-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

M. Guin, G. N. Patwari, S. Karthikeyan and K. S. Kim, Phys. Chem. Chem. Phys., 2009, 11, 11207 DOI: 10.1039/B911640K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements