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- W4236444990 endingPage "502" @default.
- W4236444990 startingPage "488" @default.
- W4236444990 abstract "A total of 202 halogen-bonded complexes have been studied using a dual-level approach: ωB97XD/aug-cc-pVTZ was used to determine geometries, natural bond order charges, charge transfer, dipole moments, electron and energy density distributions, vibrational frequencies, local stretching force constants, and relative bond strength orders n. The accuracy of these calculations was checked for a subset of complexes at the CCSD(T)/aug-cc-pVTZ level of theory. Apart from this, all binding energies were verified at the CCSD(T) level. A total of 10 different electronic effects have been identified that contribute to halogen bonding and explain the variation in its intrinsic strength. Strong halogen bonds are found for systems with three-center-four-electron (3c-4e) bonding such as chlorine donors in interaction with substituted phosphines. If halogen bonding is supported by hydrogen bonding, genuine 3c-4e bonding can be realized. Perfluorinated diiodobenzenes form relatively strong halogen bonds with alkylamines as they gain stability due to increased electrostatic interactions." @default.
- W4236444990 created "2022-05-12" @default.
- W4236444990 creator A5011692824 @default.
- W4236444990 creator A5026154227 @default.
- W4236444990 creator A5049447118 @default.
- W4236444990 date "2016-12-14" @default.
- W4236444990 modified "2023-10-13" @default.
- W4236444990 title "Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy" @default.
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