A comparative study of hydrogen bonding using density functional theory

Chun Chia Lai, Chien Chern Shen, Ching-Han Hu

Research output: Contribution to journalReview article

7 Citations (Scopus)

Abstract

The hydrogen-bond energies of water dimer and water-formaldehyde complexes have been studied using density functional theory (DFT). Basis sets up to aug-cc-pVXZ (X=D, T, Q) were used. It was found that counterpoise corrected binding energies using the aug-cc-pVDZ basis set are very close to those predicted with the aug-cc-pVQZ set. Comparative studies using various DFT functionals on these two systems show that results from B3LYP, mPW1PW91 and PW91PW91 functionals are in better agreements with those predicted using high-level ab initio methods. These functionals were applied to the study of hydrogen bonding between guanine (G) and cytosine (C), and between adenine (A) and thymine (T) base pairs. With the aug-cc-pVDZ basis set, the predicted binding energies of base pairs are in good agreement with the most elaborate ab initio results.

Original languageEnglish
Pages (from-to)145-152
Number of pages8
JournalJournal of the Chinese Chemical Society
Volume48
Issue number2
DOIs
Publication statusPublished - 2001 Jan 1

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Binding energy
Density functional theory
Hydrogen bonds
Thymine
Water
Cytosine
Guanine
Adenine
Dimers
Formaldehyde

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

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title = "A comparative study of hydrogen bonding using density functional theory",
abstract = "The hydrogen-bond energies of water dimer and water-formaldehyde complexes have been studied using density functional theory (DFT). Basis sets up to aug-cc-pVXZ (X=D, T, Q) were used. It was found that counterpoise corrected binding energies using the aug-cc-pVDZ basis set are very close to those predicted with the aug-cc-pVQZ set. Comparative studies using various DFT functionals on these two systems show that results from B3LYP, mPW1PW91 and PW91PW91 functionals are in better agreements with those predicted using high-level ab initio methods. These functionals were applied to the study of hydrogen bonding between guanine (G) and cytosine (C), and between adenine (A) and thymine (T) base pairs. With the aug-cc-pVDZ basis set, the predicted binding energies of base pairs are in good agreement with the most elaborate ab initio results.",
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A comparative study of hydrogen bonding using density functional theory. / Lai, Chun Chia; Shen, Chien Chern; Hu, Ching-Han.

In: Journal of the Chinese Chemical Society, Vol. 48, No. 2, 01.01.2001, p. 145-152.

Research output: Contribution to journalReview article

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T1 - A comparative study of hydrogen bonding using density functional theory

AU - Lai, Chun Chia

AU - Shen, Chien Chern

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N2 - The hydrogen-bond energies of water dimer and water-formaldehyde complexes have been studied using density functional theory (DFT). Basis sets up to aug-cc-pVXZ (X=D, T, Q) were used. It was found that counterpoise corrected binding energies using the aug-cc-pVDZ basis set are very close to those predicted with the aug-cc-pVQZ set. Comparative studies using various DFT functionals on these two systems show that results from B3LYP, mPW1PW91 and PW91PW91 functionals are in better agreements with those predicted using high-level ab initio methods. These functionals were applied to the study of hydrogen bonding between guanine (G) and cytosine (C), and between adenine (A) and thymine (T) base pairs. With the aug-cc-pVDZ basis set, the predicted binding energies of base pairs are in good agreement with the most elaborate ab initio results.

AB - The hydrogen-bond energies of water dimer and water-formaldehyde complexes have been studied using density functional theory (DFT). Basis sets up to aug-cc-pVXZ (X=D, T, Q) were used. It was found that counterpoise corrected binding energies using the aug-cc-pVDZ basis set are very close to those predicted with the aug-cc-pVQZ set. Comparative studies using various DFT functionals on these two systems show that results from B3LYP, mPW1PW91 and PW91PW91 functionals are in better agreements with those predicted using high-level ab initio methods. These functionals were applied to the study of hydrogen bonding between guanine (G) and cytosine (C), and between adenine (A) and thymine (T) base pairs. With the aug-cc-pVDZ basis set, the predicted binding energies of base pairs are in good agreement with the most elaborate ab initio results.

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