The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations

2017 ◽  
Vol 19 (35) ◽  
pp. 24179-24187 ◽  
Author(s):  
Kamal K. Mishra ◽  
Santosh K. Singh ◽  
Paulami Ghosh ◽  
Debashree Ghosh ◽  
Aloke Das
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Quantum Chemistry Calculations ◽  
Gas Phase Spectroscopy

Charge transfer interactions, along with electrostatic and polarization interactions, are important for the strength of hydrogen bonding when poorly electronegative atoms act as hydrogen bond acceptors.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Water-Mediated Selenium Hydrogen-Bonding in Proteins: PDB Analysis and Gas-Phase Spectroscopy of Model Complexes

2019 ◽  
Vol 123 (28) ◽  
pp. 5995-6002 ◽  
Author(s):  
Kamal K. Mishra ◽  
Santosh K. Singh ◽  
Satish Kumar ◽  
Gulzar Singh ◽  
Biplab Sarkar ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Gas Phase ◽  
Model Complexes ◽  
Gas Phase Spectroscopy

An intraresidue H-bonding motif in selenocysteine and cysteine, revealed by gas phase laser spectroscopy and quantum chemistry calculations

2020 ◽  
Vol 22 (36) ◽  
pp. 20409-20420 ◽  
Author(s):  
Gildas Goldsztejn ◽  
Venkateswara Rao Mundlapati ◽  
Jérémy Donon ◽  
Benjamin Tardivel ◽  
Eric Gloaguen ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Laser Spectroscopy ◽  
Side Chain ◽  
Quantum Chemistry Calculations ◽  
Bonding Properties

Models of protein chains containing a seleno-cysteine (Sec) residue have been investigated by gas phase laser spectroscopy in order to document the effect of the H-bonding properties of the SeH group in the folding of the Sec side chain, by comparison with recent data on Ser- and Cys-containing sequences.

Insights into the C–H⋯F–C hydrogen bond by Cambridge Structural Database analyses and computational studies

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26932-26940 ◽  
Author(s):  
Sagarika Dev ◽  
Sudeep Maheshwari ◽  
Angshuman Roy Choudhury
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Cambridge Structural Database ◽  
Computational Studies ◽  
Structural Database

C–H⋯F–C hydrogen bonding is analysed among fluorinated ethenes using ab initio calculations in the gas phase to understand the nature, strength and directionality of these interactions.

Spin mixed charge transfer states of iridium complex Ir(ppy)3: transient absorption and time-resolved photoluminescence

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34094-34099 ◽  
Author(s):  
Mohan Singh Mehata ◽  
Yang Yang ◽  
Zong-Jing Qu ◽  
Jun-Sheng Chen ◽  
Feng-Jiao Zhao ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Chemistry ◽  
Transient Absorption ◽  
Iridium Complex ◽  
Time Resolved ◽  
Ligand Charge Transfer ◽  
Quantum Chemistry Calculations ◽  
Time Resolved Photoluminescence

Transient absorption and time-resolved PL together with quantum chemistry calculations demonstrated the existence of multiple low-lying metal-to-ligand charge transfer states of Ir(ppy)3.

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