Theoretical investigation on the substituent effects of the C–H/π interaction

The substituent effects of C–H/ π non-covalent interactions between the C–H bond of alkane/alkene/alkyne/alkane halide and π orbitals of aromatic compounds were studied using the theoretical calculation methods at the CCSD(T)/aug-cc-pvdz level. The natural bond orbital (NBO) analysis implies the cha...

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Veröffentlicht in:	Theoretical chemistry accounts 2020-04, Vol.139 (4), Article 78
Hauptverfasser:	Tian, Yan, Wang, Li, Fu, Guoni, Zhang, Chunyan, Lu, Ruili, Dong, Xiongzi
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkanes Alkynes Aromatic compounds Atomic/Molecular Structure and Spectra Benzene Charge transfer Chemistry Chemistry and Materials Science Covalent bonds Enthalpy Hydrogen bonds Inorganic Chemistry Organic Chemistry Physical Chemistry Regular Article Stabilization Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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