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 language | English |
|---|---|
| Pages (from-to) | 145-152 |
| Number of pages | 8 |
| Journal | Journal of the Chinese Chemical Society |
| Volume | 48 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2001 Jan 1 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
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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 journal › Review article
TY - JOUR
T1 - A comparative study of hydrogen bonding using density functional theory
AU - Lai, Chun Chia
AU - Shen, Chien Chern
AU - Hu, Ching-Han
PY - 2001/1/1
Y1 - 2001/1/1
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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U2 - 10.1002/jccs.200100026
DO - 10.1002/jccs.200100026
M3 - Review article
AN - SCOPUS:4544244008
VL - 48
SP - 145
EP - 152
JO - Journal of the Chinese Chemical Society
JF - Journal of the Chinese Chemical Society
SN - 0009-4536
IS - 2
ER -