Effect of ionic charge on O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:mtext/></mml:mrow></mml:math>H⋯Se hydrogen bond: A computational study

Das, Bijoya; Chakraborty, Amrita; Chakraborty, Shamik

doi:10.1016/j.comptc.2016.12.025

Cited by 13 publications

(2 citation statements)

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“…The large red-shift of the O–H stretching frequencies in O–H⋯Y (Y = O, S, Se) H-bonds were also observed in the complexes of rhodanine⋯YH 2 (97–144 cm −1 ), 76 C 6 H 5 OH⋯Y(CH 3 ) 2 (119–326 cm −1 ), 46 and 4-H–C 6 H 4 –OH + ⋯YH 2 (740–836 cm −1 ). 50 …”

Section: Resultsmentioning

confidence: 99%

Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Cuc

Ngân

et al. 2022

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Cuc

Ngân

et al. 2022

RSC Adv.

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“…31 A significant effect of electronic substitution was observed on the stability of the O-HÁ Á ÁSe H-bond and complexation induced red-shift in the OH stretching frequency. The introduction of a positive charge on para-substituted C 6 H 5 OH and its effect on O-HÁ Á ÁSe H-bond interactions were reported by Das et al 32 A significant increase in the H-bond stabilisation energy was observed upon introduction of positive charge on C 6 H 5 OH. Madzhidov et al studied H-bond interactions with selenium in different organoselenium compounds and concluded charge transfer as the major factor toward the stabilisation of the complexes.…”

Section: Introductionmentioning

confidence: 76%

Hydrogen bond properties of Se in [ROH–Se(CH₃)₂] complexes (R = H, CH₃, C₂H₅): matrix-isolation infrared spectroscopy and theoretical calculations

Pal

Agrawal

Chakraborty

et al. 2023

Phys. Chem. Chem. Phys.

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Effect of substituents on complex stability and characteristics of C_sp2‐H∙∙∙O/S and O/S‐H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H₂O and H₂S

Cuc

Quyen

Hau

et al. 2021

Vietnam Journal of Chemistry

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Twenty stable geometrical structures of RCHSe∙∙∙nH2Z (R = H, F, Cl, Br, CH3; n = 1, 2; Z = O, S) were observed on potential surface energy. The strength of complexes increases in the order of substituted derivatives H < F < Cl < Br < CH3. The O–H∙∙∙O H‐bond is ca. four times stronger than the S–H∙∙∙S counterpart while Csp2–H∙∙∙S bond strength is about half of the Csp2–H∙∙∙O bond strength. This work reveals that a contraction of the Csp2–H bond length and an increase of its stretching frequency upon complexation are induced as replacing an H atom in H2CSe by CH3, and an inverse trend is observed in the case of F/Cl/Br halogen substitution. In addition, magnitude of Z–H bond elongation accompanied by a decrease of its stretching frequency increase in the order of substitution of F ~ Cl ~Br < H < CH3, following complexation. For RCHSe∙∙∙H2Z binary system, when H2O molecule is substituted by H2S, the Csp2–H blue‐shift in Csp2–H∙∙∙Z H‐bond is decreased, while the Z–H red‐shift in the Z–H∙∙∙Se H‐bond is increased, and an inverse change is detected in the case of ternary system. When adding one H2O molecule to the binary system, the Csp2–H blue‐shift of Csp2–H∙∙∙Z for H/CH3‐substituted derivatives is increased, while an increase in the Csp2–H red‐shift of Csp2–H∙∙∙Z H‐bond is observed for F/Cl/Br‐substituted derivatives.

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Effect of ionic charge on OH⋯Se hydrogen bond: A computational study

Cited by 13 publications

References 69 publications

Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Hydrogen bond properties of Se in [ROH–Se(CH₃)₂] complexes (R = H, CH₃, C₂H₅): matrix-isolation infrared spectroscopy and theoretical calculations

Effect of substituents on complex stability and characteristics of C_sp2‐H∙∙∙O/S and O/S‐H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H₂O and H₂S

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Effect of ionic charge on OH⋯Se hydrogen bond: A computational study

Cited by 13 publications

References 69 publications

Importance of water and intramolecular interaction governs substantial blue shift of Csp2–H stretching frequency in complexes between chalcogenoaldehydes and water

Importance of water and intramolecular interaction governs substantial blue shift of Csp2–H stretching frequency in complexes between chalcogenoaldehydes and water

Hydrogen bond properties of Se in [ROH–Se(CH3)2] complexes (R = H, CH3, C2H5): matrix-isolation infrared spectroscopy and theoretical calculations

Effect of substituents on complex stability and characteristics of Csp2‐H∙∙∙O/S and O/S‐H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H2O and H2S

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Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Importance of water and intramolecular interaction governs substantial blue shift of C_sp²–H stretching frequency in complexes between chalcogenoaldehydes and water

Hydrogen bond properties of Se in [ROH–Se(CH₃)₂] complexes (R = H, CH₃, C₂H₅): matrix-isolation infrared spectroscopy and theoretical calculations

Effect of substituents on complex stability and characteristics of C_sp2‐H∙∙∙O/S and O/S‐H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H₂O and H₂S