Reliable vibrational wavenumbers for CO and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases-Reference-Cited by-同舟云学术

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

Published:2016 Issue:12 Volume:18 Page:8479-8490
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fornaro Teresa¹²³,Biczysko Malgorzata⁴⁵⁶⁷⁸,Bloino Julien⁹¹⁰¹¹¹²¹³,Barone Vincenzo¹²³

Affiliation:

1. Scuola Normale Superiore

2. I-56126 Pisa

3. Italy

4. International Centre for Quantum and Molecular Structures

5. College of Sciences

6. Shanghai University

7. Shanghai

8. China

9. Consiglio Nazionale delle Ricerche

10. Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR)

11. UOS di Pisa

12. Area della Ricerca CNR

13. I-56124 Pisa

Abstract

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.

Funder

Seventh Framework Programme

European Cooperation in Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP07386C

Reference112 articles.

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