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Revisiting conventional noncovalent interactions towards a complete understanding: from tetrel to pnicogen, chalcogen, and halogen bond

Phan Dang, Cam-Tu; Tam, Nguyen Minh; Huynh, Thanh-Nam 1; Trung, Nguyen Tien
1 Institut für Katalyseforschung und -technologie (IKFT), Karlsruher Institut für Technologie (KIT)

Abstract:

Typical noncovalent interactions, including tetrel (TtB), pnicogen (PniB), chalcogen (ChalB), and halogen bonds (HalB), were systematically re-investigated by modeling the N⋯Z interactions (Z = Si, P, S, Cl) between NH$_3$ – as a nucleophilic, and SiF$_4$, PF$_3$, SF$_2$, and ClF – as electrophilic components, employing highly reliable ab initio methods. The characteristics of N⋯Z interactions when Z goes from Si to Cl, were examined through their changes in stability, vibrational spectroscopy, electron density, and natural orbital analyses. The binding energies of these complexes at CCSD(T)/CBS indicate that NH$_3$ tends to hold tightly most with ClF (−34.7 kJ mol$^{−1}$) and SiF$_4$ (−23.7 kJ mol$^{−1}$) to form N⋯Cl HalB and N⋯Si TtB, respectively. Remarkably, the interaction energies obtained from various approaches imply that the strength of these noncovalent interactions follows the order: N⋯Si TtB > N⋯Cl HalB > N⋯S ChalB > N⋯P PniB, that differs the order of their corresponding complex stability. The conventional N⋯Z noncovalent interactions are characterized by the local vibrational frequencies of 351, 126, 167, and 261 cm$^{−1}$ for TtB, PniB, ChalB, and HalB, respectively. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000164666
Veröffentlicht am 21.11.2023
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 10.2023
Sprache Englisch
Identifikator ISSN: 2046-2069
KITopen-ID: 1000164666
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in RSC Advances
Verlag Royal Society of Chemistry (RSC)
Band 13
Heft 45
Seiten 31507–31517
Vorab online veröffentlicht am 27.10.2023
Nachgewiesen in Dimensions
Web of Science
Scopus
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