Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study

Unexpected longer T1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay

“…The weaker Se–H–O bond in 6SeGua compared with the S–H–O hydrogen bond stems from the lower electronegativity of the selenium atom. 52 This phenomenon has also been found in previous studies, as the pairwise radial distribution function between Se solute –H solvent in the ground and excited states revealed the disruption of hydrogen bonds to the selenium atom upon excitation. 20 …”

Heavy-Atom-Substituted Nucleobases in Photodynamic Applications: Substitution of Sulfur with Selenium in 6-Thioguanine Induces a Remarkable Increase in the Rate of Triplet Decay in 6-Selenoguanine

“…Quantum-chemical computations have shown that the N 9 tautomer of 6SeGua is most stable in solution. − We have performed ground-state optimizations and subsequent vertical excitation energy calculations for the N 9 tautomer of 6SeGua to characterize the excited states available to UVA excitation. A complete summary of computational results is given in Tables S1 to S3 and Figure S2.…”

Study of Intermolecular Interactions between 2-Chloroaniline Isomeric Butanol Complexes in Gas Phase by Using DFT, NBO, QTAIM and RDG Analysis

“…1. The optimized structural parameters of self-and cross-associated complexes of 2-chloroaniline and butanols have been calculated at B3LYP/6-311++G(d,p) level of theory and are shown in Table- During the hydrogen bond formation the stretching of bond length of the proton donor ∆R X-H from its corresponding monomer indicates the strength of the hydrogen bond [13]. Table-1 Similarly the H-bond present in 2-chloroaniline-2-butanol association of COM8 is third strong hydrogen bond with a bond length of 1.96177 Å and ∆RX-H value is 0.00867 Å.…”