Basis set effect on hydrogen bond stabilization energy estimation of the Watson–Crick type nucleic acid base pairs using medium-size basis sets: single point MP2 evaluations at the HF optimized structures

Literature Information

Publication Date 2000-06-09
DOI 10.1039/B001507P
Impact Factor 3.676
Authors

Shun-ichi Kawahara, Tadafumi Uchimaru


View Original

Abstract

The basis set effect in evaluation of hydrogen bond energies of the Watson–Crick type base pairs between adenine (A) and uracil (U) and between guanine (G) and cytosine (C) was studied from 6-31G to 6-311++G(3df,p) basis set at the second-order Møller–Plesset (MP2) levels of theory using the structures optimized at the Hartree–Fock (HF) level of theory. Both the optimized structures around the hydrogen bonds and the hydrogen bond energies fluctuated largely depending on whether or not one set of the d-type polarization functions was set on the heavy atoms. The effects of the second and third sets of the d-type and first set of f-type polarization functions on the heavy atoms were smaller. Almost the same tendency was observed in the A–U and the G–C base pairs in the fluctuation of hydrogen bond energy depending on the basis set. The hydrogen bond energies of A–U and G–C base pairs calculated at MP2/6-31+(2d′,p′)//HF/6-31G(d,p) were in good agreement with the result of MP2/6-311++G(3df,p)//HF/6-311++G(3d,p).

Related Literature

The role of calcium in membrane condensation and spontaneous curvature variations in model lipidic systems

Anan Yaghmur, Barbara Sartori, Michael Rappolt

2010-11-03 Paper

DOI: 10.1039/C0CP01036G

Unfolding and refolding details of lysozyme in the presence of β-casein micelles

Fu-Gen Wu, Jun-Jie Luo, Zhi-Wu Yu

2011-01-24 Paper

DOI: 10.1039/C0CP01184C

The aqueous phase behavior of polyion–surfactant ion complex salts mixed with nonionic surfactants‡

John Janiak, Lennart Piculell, Gerd Olofsson, Karin Schillén

2010-10-11 Paper

DOI: 10.1039/C0CP01031F

Elastic deformations in hexagonal phases studied by small-angle X-ray diffraction and simulations

Šárka Perutková, Matej Daniel, Michael Rappolt, Georg Pabst, Gregor Dolinar, Veronika Kralj-Iglič, Aleš Iglič

2010-11-09 Paper

DOI: 10.1039/C0CP01187H

Controlled nanostructures for applications in catalysis

Ferdi Schüth

2011-01-20 Editorial

DOI: 10.1039/C1CP90005F

Colloidal metal nanoparticles as a component of designed catalyst

Chun-Jiang Jia, Ferdi Schüth

2011-01-18 Perspective

DOI: 10.1039/C0CP02680H

Experimental and DFT studies of gold nanoparticles supported on MgO(111) nano-sheets and their catalytic activity

Zhi Li, Cristian V. Ciobanu, Juncheng Hu, Juan-Pedro Palomares-Báez, José-Luis Rodríguez-López, Ryan Richards

2011-01-17 Paper

DOI: 10.1039/C0CP01820A

Pseudo Jahn–Teller origin of cis–trans and other conformational changes. The role of double bonds

Pablo Garcia-Fernandez, Yang Liu, Isaac B. Bersuker, James E. Boggs

2011-01-17 Paper

DOI: 10.1039/C0CP00900H

Beryllium and boron decoration forms planar tetracoordinate carbon strips at the edge of graphene nanoribbons

Bo Xiao, Yi-hong Ding, Chia-chung Sun

2010-12-09 Paper

DOI: 10.1039/C0CP01498B

Phosphorylated mesoporous carbon as a solid acid catalyst

Richard T. Mayes, Pasquale F. Fulvio, Zhen Ma

2010-12-16 Communication

DOI: 10.1039/C0CP01861A

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.