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Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene
Author(s) -
Yang Yong,
Xu Tianlv,
Kirk Steven R.,
Jenkins Samantha
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26584
Subject(s) - anharmonicity , chemistry , infrared , bond length , responsivity , infrared spectroscopy , torsion (gastropod) , molecular physics , bond strength , crystallography , materials science , condensed matter physics , physics , optics , adhesive , optoelectronics , crystal structure , organic chemistry , photodetector , medicine , surgery , layer (electronics)
In this investigation we have used next generation QTAIM to fully quantity the response to the four infrared (IR)‐active modes of all the bonding in benzene. This has been undertaken in terms of bond‐flexing, bond‐torsion and bond‐anharmonicity and the tendencies toward IR‐responsivity and IR‐non‐responsivity. Bond‐anharmonicity was not present for the CC bonds of the lowest frequency mode (721.57 cm −1 ) measured as the absence of relative sliding of the bond critical point ( BCP ) along the containing bond‐path. Additionally, bond‐flexing and bond‐anharmonicity were absent for this mode by the variation of the wrapping (torsion) of the { p , p′ } path‐packet, referred to as the Precession K , along the bond‐path. The remaining three IR‐active mode possessed step‐like and variations in the K profiles and displayed anharmonic character. The presence of non‐nuclear attractors was detected for the IR‐active mode with frequency 1573.93 cm −1 with CC K profiles that most closely resemble those of the relaxed benzene.