Observation of an Unusually Large IR Red-Shift in an Unconventional S–H···S Hydrogen-Bond

2021 ◽  
Vol 12 (4) ◽  
pp. 1228-1235
Author(s):  
Kamal K. Mishra ◽  
Kshetrimayum Borish ◽  
Gulzar Singh ◽  
Prakash Panwaria ◽  
Surajit Metya ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Red Shift

scholarly journals A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states

2013 ◽  
Vol 11 (2) ◽  
pp. 171-179 ◽  
Author(s):  
Dapeng Yang ◽  
Yonggang Yang ◽  
Yufang Liu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Formic Acid ◽  
Excited States ◽  
Density Functional ◽  
Blue Shift ◽  
Red Shift ◽  
Functional Theory ◽  
Photophysical Study ◽  
Tddft Method

AbstractThe excited states of cis-trans formic acid dimer and its monomers have been investigated by time-dependent density functional theory (TDDFT) method. The formation of intermolecular hydrogen bonds O1-H1...O2=C2 and C2-H2...O4=C1 induces bond length lengthening of the groups related to the hydrogen bond, while that of the C2-H2 group is shortened. It is demonstrated that the red-shift hydrogen bond O1-H1...O2=C2 and blue-shift hydrogen bond C2-H2...O4=C1 are both weakened when excited to the S1 state. Moreover, it is found that the groups related to the formation of red-shift hydrogen bond O1-H1...O2=C2 are both strengthened in the S1 state, while the groups related to the blue-shift hydrogen bond C2-H2...O4=C1 are both weakened. This will provide information for the photochemistry and photophysical study of red- and blue-shift hydrogen bond.

Intra-residue interactions in proteins: interplay between serine or cysteine side chains and backbone conformations, revealed by laser spectroscopy of isolated model peptides

2015 ◽  
Vol 17 (3) ◽  
pp. 2169-2178 ◽  
Author(s):  
Mohammad Alauddin ◽  
Himansu S. Biswal ◽  
Eric Gloaguen ◽  
Michel Mons
Keyword(s):  
Hydrogen Bond ◽  
Laser Spectroscopy ◽  
Red Shift ◽  
Side Chains ◽  
Model Peptides

The strength of the NH⋯O/S hydrogen bond is monitored from the red-shift of the NH stretch frequency in the 3 μm IR region.

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