Can halogen bond energy be reliably estimated from electron density properties at bond critical point? The case of the (A)nZ—Y•••X− (X, Y = F, Cl, Br) interactions
ML Kuznetsov - International Journal of Quantum Chemistry, 2019 - Wiley Online Library
Relationships between the Y••• X bond critical point (BCP) properties or the Y••• X distance
and the halogen bond interaction energy were analyzed in detail by theoretical methods for …
and the halogen bond interaction energy were analyzed in detail by theoretical methods for …
Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)
ML Kuznetsov - Molecules, 2019 - mdpi.com
Relationships between interaction energy (Eint) and electron density properties at the X··· X
bond critical point or the d (X··· X) distance were established for the large set of structures …
bond critical point or the d (X··· X) distance were established for the large set of structures …
Strength of the [Z–I···Hal]− and [Z–Hal···I]− Halogen Bonds: Electron Density Properties and Halogen Bond Length as Estimators of Interaction Energy
ML Kuznetsov - Molecules, 2021 - mdpi.com
Bond energy is the main characteristic of chemical bonds in general and of non-covalent
interactions in particular. Simple methods of express estimates of the interaction energy …
interactions in particular. Simple methods of express estimates of the interaction energy …
Theoretical studies on the bond strength and electron density characteristics in multiple hydrogen bonded arrays
F Zhou, J Wang, Y Zhang, Q Wang, C Guo… - Journal of Molecular …, 2019 - Elsevier
Multipoint hydrogen bonded motifs with intermolecular N–H⋯ N hydrogen bonds have been
theoretically studied at the PBE0-D3/ma-def2-TZVP level. The properties of electron density …
theoretically studied at the PBE0-D3/ma-def2-TZVP level. The properties of electron density …
Intramolecular hydrogen bonds in 1, 4-dihydropyridine derivatives
M Petrova, R Muhamadejev… - Royal Society …, 2018 - royalsocietypublishing.org
1, 4-Dihydropyridine (1, 4-DHP) derivatives have been synthesized and characterized by
1H, 13C, 15N nuclear magnetic resonance (NMR) spectroscopy, secondary …
1H, 13C, 15N nuclear magnetic resonance (NMR) spectroscopy, secondary …
Effect of ionic charge on OH⋯ Se hydrogen bond: A computational study
Complexes between para-substituted cationic phenol and SeH 2 have been investigated in
electronic ground state at the B3LYP, B3PW91, and ωB97xD levels of theory using 6-311++ …
electronic ground state at the B3LYP, B3PW91, and ωB97xD levels of theory using 6-311++ …