scholarly journals Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases

2016 ◽  
Vol 18 (12) ◽  
pp. 8479-8490 ◽  
Author(s):  
Teresa Fornaro ◽  
Malgorzata Biczysko ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Nucleic Acid ◽  
Linear Equations ◽  
Nucleic Acid Bases ◽  
Anharmonic Frequencies ◽  
Vibrational Wavenumbers ◽  
Hydrogen Bonded

The GVPT2 approach in conjunction with B3LYP-D3/N07D computations yields reliable anharmonic frequencies for CO and N–H moieties involved in H-bridges, provided that the harmonic part is scaled by linear equations based on new B2PLYP-D3/maug-cc-pVTZ data.

scholarly journals Properties of the nucleic-acid bases in free and Watson-Crick hydrogen-bonded states: computational insights into the sequence-dependent features of double-helical DNA

2009 ◽  
Vol 1 (1) ◽  
pp. 13-20 ◽  
Author(s):  
A. R. Srinivasan ◽  
Ronald R. Sauers ◽  
Marcia O. Fenley ◽  
Alexander H. Boschitsch ◽  
Atsushi Matsumoto ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Nucleic Acid Bases ◽  
Sequence Dependent ◽  
Hydrogen Bonded

scholarly journals Theoretical study on the proton chemical shifts of hydrogen bonded nucleic acid bases

1977 ◽  
Vol 4 (1) ◽  
pp. 99-116 ◽  
Author(s):  
Claude Giessner-Prettre ◽  
Bernard Pullman ◽  
Jacqueline Caillet
Keyword(s):  
Nucleic Acid ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Nucleic Acid Bases ◽  
Proton Chemical Shifts ◽  
Hydrogen Bonded

An Analysis of the Interactions between Nucleic Acid Bases:  Hydrogen-Bonded Base Pairs

2003 ◽  
Vol 107 (3) ◽  
pp. 418-426 ◽  
Author(s):  
Rafał R. Toczyłowski ◽  
Sławomir M. Cybulski
Keyword(s):  
Nucleic Acid ◽  
Nucleic Acid Bases ◽  
Base Pairs ◽  
Hydrogen Bonded
Sign in / Sign up

Export Citation Format

Share Document