Intramolecular hydrogen bond energies

1981 ◽  
Vol 30 (3) ◽  
pp. 403-409
Author(s):  
R. R. Shagidullin ◽  
A. Kh. Plyamovatyi
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Bond Energies ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Fragmentation method reveals a wide spectrum of intramolecular hydrogen bond energies in antioxidant natural products

2020 ◽  
Vol 44 (15) ◽  
pp. 5841-5849
Author(s):  
Vijay Singh ◽  
Ibrahim Ibnusaud ◽  
Shridhar R. Gadre ◽  
Milind M. Deshmukh
Keyword(s):  
Hydrogen Bond ◽  
Natural Products ◽  
Intramolecular Hydrogen Bond ◽  
Wide Spectrum ◽  
Bond Energies ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Very strong and weak IHBs in curcumin.

A DFT-D study on the stability and intramolecular interactions of the energetic salts of 3,6-dihydrazido-1,2,4,5-tetrazine

2016 ◽  
Vol 94 (1) ◽  
pp. 28-34
Author(s):  
Xueli Zhang ◽  
Xuedong Gong
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Lattice Energy ◽  
Intramolecular Interactions ◽  
Bond Energies ◽  
Dispersion Energy ◽  
Linear Relationships ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Structures of the salts I–IV formed by 3,6-dihydrazido-1,2,4,5-tetrazine with HNO3, HN(NO2)2, HClO4, and HC(NO2)3, respectively, were studied using dispersion-corrected density functional theory. The intramolecular hydrogen bond energies of I–IV were estimated using the quantum theory of atoms in molecules. The total hydrogen bond energies (EH,tot) have the order of I (65.60 kcal/mol) > II (46.24 kcal/mol) > III (39.13 kcal/mol) > IV (19.68 kcal/mol). In addition, the charge transfer (q), binding energy (Eb), lattice energy (HL), dispersion energy (Edis), and second-order perturbation energy (E2) were evaluated for studying the intramolecular interactions between the cation and anion. Linear relationships exist between any two of EH,tot, qtot, Eb, and E2,tot. HLs have the same variation trend as h50s (characteristic height) and may be used as the indicator of impact sensitivity. The HOMOs and LUMOs of I–IV are derived from the HOMOs of the isolated anions and the LUMOs of the isolated cations, respectively. Ultraviolet spectra of I–IV have the strongest absorptions at around 442, 445, 427, and 587 nm, respectively. The excitations HOMO→LUMO to HOMO–7→LUMO play important roles in the first three excited states.

scholarly journals A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2409
Author(s):  
Poul Erik Hansen
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ring Current ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Intramolecular Hydrogen Bonding ◽  
Bond Energies ◽  
Deuterium Isotope Effects ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Intramolecular NH…O,S,N interactions in non-tautomeric systems are reviewed in a broad range of compounds covering a variety of NH donors and hydrogen bond acceptors. 1H chemical shifts of NH donors are good tools to study intramolecular hydrogen bonding. However in some cases they have to be corrected for ring current effects. Deuterium isotope effects on 13C and 15N chemical shifts and primary isotope effects are usually used to judge the strength of hydrogen bonds. Primary isotope effects are investigated in a new range of magnitudes. Isotope ratios of NH stretching frequencies, νNH/ND, are revisited. Hydrogen bond energies are reviewed and two-bond deuterium isotope effects on 13C chemical shifts are investigated as a possible means of estimating hydrogen bond energies.

Sign in / Sign up

Export Citation Format

Share Document