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The Chirality of Isotopomers of Glycine Compared using Next-Generation QTAIM
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  • Xing Nie,
  • Yong Yang,
  • Tianlv Xu,
  • Malgorzata Biczysko,
  • Steven Kirk,
  • Samantha Jenkins
Xing Nie
Hunan Normal University
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Yong Yang
Hunan Normal University
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Tianlv Xu
Hunan Normal University
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Malgorzata Biczysko
Shanghai University
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Steven Kirk
Hunan Normal University
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Samantha Jenkins
Hunan Normal University
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Abstract

The effect of the presence of a deuterium (D) or tritium (T) isotope bonded to the alpha carbon of glycine is determined without the need to apply external forces e.g. electric fields or using normal mode analysis. Isotopic effects were accounted for using the mass-dependent diagonal Born-Oppenheimer energy correction (DBOC) at the CCSD level of theory. We calculated the stress tensor trajectories of the dominant C-N bond within next generation quantum theory of atoms in molecules (NG-QTAIM). S-character chirality was discovered using the stress tensor trajectories, instead of the Cahn–Ingold–Prelog (CIP) rules, for ordinary glycine. The S-character chirality was preserved after the substitution of the H on the alpha carbon for a D isotope but transformed to R-character chirality after replacement with the T isotope. This reversal of the chirality depending on the presence of a single D or T isotope bound to the alpha carbon adds to the debate on the nature of the extraterrestrial origins of chirality in simple amino acids. We demonstrate that NG-QTAIM is a promising tool for understanding isotopic induced electronic charge density changes, useful in analysis of infrared (IR) or circular dichroism (CD) spectra explaining changes in mode couplings and bands intensities or sign.
26 Nov 2021Submitted to International Journal of Quantum Chemistry
26 Nov 2021Submission Checks Completed
26 Nov 2021Assigned to Editor
08 Dec 2021Reviewer(s) Assigned
07 Jan 2022Review(s) Completed, Editorial Evaluation Pending
12 Jan 2022Editorial Decision: Revise Minor
15 Jan 20221st Revision Received
02 Feb 2022Assigned to Editor
02 Feb 2022Submission Checks Completed
02 Feb 2022Reviewer(s) Assigned
24 Feb 2022Review(s) Completed, Editorial Evaluation Pending
30 Mar 2022Editorial Decision: Revise Minor
31 Mar 20222nd Revision Received
01 Apr 2022Submission Checks Completed
01 Apr 2022Assigned to Editor
01 Apr 2022Reviewer(s) Assigned
01 Apr 2022Review(s) Completed, Editorial Evaluation Pending
01 Apr 2022Editorial Decision: Accept
11 Apr 2022Published in International Journal of Quantum Chemistry. 10.1002/qua.26917