2005
DOI: 10.1016/j.theochem.2004.09.048
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Theoretical investigation of hydrogen bonding in Watson–Crick, Hoogestein and their reversed and other models: comparison and analysis for configurations of adenine–thymine base pairs in 9 models

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Cited by 39 publications
(21 citation statements)
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“…This is true even when considering only the hydrogen bonds that are possible within the (T 20 ϩ XH) Ϫ3 complexes. According to the most recent DFT calculations, the A-T interaction energy may be as large as 17 kcal mol Ϫ1 [38]. Based on the similarity between the theoretical A-T interaction energy value and the experimental dissociation E a for the (T 20 ϩ AH) Ϫ3 complex, ϳ20 kcal mol Ϫ1 , the possibility of neutral A-T interactions in the (T 20 ϩ AH) Ϫ3 complex cannot be ruled out.…”
Section: Bird Of Noncovalent (T 20 ϩ Xh) ϫ3 Complexesmentioning
confidence: 99%
“…This is true even when considering only the hydrogen bonds that are possible within the (T 20 ϩ XH) Ϫ3 complexes. According to the most recent DFT calculations, the A-T interaction energy may be as large as 17 kcal mol Ϫ1 [38]. Based on the similarity between the theoretical A-T interaction energy value and the experimental dissociation E a for the (T 20 ϩ AH) Ϫ3 complex, ϳ20 kcal mol Ϫ1 , the possibility of neutral A-T interactions in the (T 20 ϩ AH) Ϫ3 complex cannot be ruled out.…”
Section: Bird Of Noncovalent (T 20 ϩ Xh) ϫ3 Complexesmentioning
confidence: 99%
“…In the all calculations molecule were treated with 6-31G* basis set, carried out by B3LYP function 67,68 . All these cases have been taken into account for several parameters such as energy,dipole moment, quadrupole moment, energy gap, electron energy and etc [69][70][71] .…”
Section: Methods and Calculationsmentioning
confidence: 99%
“…Based on our calculations especially various B n N n Rings, Benzene and naphthalene, (k) is mostly positive [31][32][33][34][35][36][37][38][39][40] , and the negative values are belong to some critical or boundary points. In the case of an axially symmetric tensor, s 22 equals either s 11 or s 33 and k= ±1 therefore a = W/3, and the parameter "a" and "k" are zero when s 22 = s iso and the parameter "m" used with the Herzfeld-Berger is related to the span of a tensor.…”
Section: Theoretical Background Nmr Shieldingmentioning
confidence: 99%