loading page

Bond Flexing, Twisting, Anharmonicity and Responsivity for the IR-active modes of Benzene
  • +1
  • Yong Yang,
  • Tianlv Xu,
  • Steven Kirk,
  • Samantha Jenkins
Yong Yang
Hunan Normal University
Author Profile
Tianlv Xu
Hunan Normal University
Author Profile
Steven Kirk
Hunan Normal University
Author Profile
Samantha Jenkins
Hunan Normal University
Author Profile

Abstract

In this investigation we have used NG-QTAIM to fully quantity the response to the four IR-active modes of all the bonding in benzene in terms of bond-flexing, bond-torsion and bond-anharmonicity that includes the tendencies towards IR-responsivity and IR-non-responsivity. Bond-anharmonicity is found to be lacking for the C-C bonds comprising the lowest frequency mode (721.57 cm-1) measured as the absence of bond critical point (BCP) sliding. Additionally, bond-flexing was absent for this mode harmonic-like variation of the profile of the variation of the wrapping (torsion) of the {p,p’} path-packet, referred to as the Precession K, along the conventional QTAIM bond-path, the remaining three IR-active mode possessed step-like variations in the K profiles. The presence of non-nuclear attractors was detected for the IR-active mode with frequency 1573.93 cm-1 with C-C K profiles that most closely resemble those of the relaxed benzene. We quantified the C-H bonds in terms of bond-flexing and bond-anharmonicity and IR-responsivity and IR-non-responsivity.

Peer review status:ACCEPTED

06 Oct 2020Submitted to International Journal of Quantum Chemistry
06 Oct 2020Submission Checks Completed
06 Oct 2020Assigned to Editor
14 Oct 2020Reviewer(s) Assigned
20 Nov 2020Review(s) Completed, Editorial Evaluation Pending
23 Nov 2020Editorial Decision: Revise Major
24 Nov 20201st Revision Received
25 Nov 2020Submission Checks Completed
25 Nov 2020Assigned to Editor
25 Nov 2020Reviewer(s) Assigned
25 Nov 2020Review(s) Completed, Editorial Evaluation Pending
25 Nov 2020Editorial Decision: Accept