Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

Jiahui Li; Tianlv Xu; Yang Ping; Tanja van Mourik; Herbert Früchtl; Steven R. Kirk; Samantha Jenkins

doi:10.1016/j.cplett.2018.02.041

Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

Jiahui Li
, Tianlv Xu
, Yang Ping
, Tanja van Mourik
, Herbert Früchtl
, Steven R. Kirk
, Samantha Jenkins

Research output: Contribution to journal › Article › peer-review

Abstract

QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d).

Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.

Original language	English
Pages (from-to)	42-47
Number of pages	6
Journal	Chemical Physics Letters
Volume	696
Early online date	14 Feb 2018
DOIs	https://doi.org/10.1016/j.cplett.2018.02.041
Publication status	Published - 16 Mar 2018

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Li_2018_CPL_TheoryLevelChoice_AAM
© 2018 Elsevier Ltd. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.cplett.2018.02.041
Accepted author manuscript, 1.62 MBLicence: CC BY-NC-ND

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@article{dc1dfb6ffc65441dbe1645167167246e,

title = "Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer",

abstract = "QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d). Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.",

author = "Jiahui Li and Tianlv Xu and Yang Ping and \{van Mourik\}, Tanja and Herbert Fr{\"u}chtl and Kirk, \{Steven R.\} and Samantha Jenkins",

note = "The National Natural Science Foundation of China is gratefully acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province and the aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province are also gratefully acknowledged for the support of S.J. and S.R.K. TvM and HF thank EaStCHEM for support through the EaStCHEM Research Computing Facility.",

year = "2018",

month = mar,

day = "16",

doi = "10.1016/j.cplett.2018.02.041",

language = "English",

volume = "696",

pages = "42--47",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

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TY - JOUR

T1 - Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

AU - Li, Jiahui

AU - Xu, Tianlv

AU - Ping, Yang

AU - van Mourik, Tanja

AU - Früchtl, Herbert

AU - Kirk, Steven R.

AU - Jenkins, Samantha

N1 - The National Natural Science Foundation of China is gratefully acknowledged, project approval number: 21673071. The One Hundred Talents Foundation of Hunan Province and the aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province are also gratefully acknowledged for the support of S.J. and S.R.K. TvM and HF thank EaStCHEM for support through the EaStCHEM Research Computing Facility.

PY - 2018/3/16

Y1 - 2018/3/16

N2 - QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d). Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.

AB - QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide conformer subjected to a torsion with four levels of theory; MP2, M06-2X, B3LYP-D3 and B3LYP and a modest-sized basis set, 6-31+G(d). Structural effects and bonding properties are quantified and reflect differences in the BSSE and lack of inclusion of dispersion effects in the B3LYP calculations. The helicity length H demonstrated that MP2 produced a unique response to the torsion suggesting future use as a diagnostic tool.

U2 - 10.1016/j.cplett.2018.02.041

DO - 10.1016/j.cplett.2018.02.041

M3 - Article

SN - 0009-2614

VL - 696

SP - 42

EP - 47

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer

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