Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

2001 ◽  
Vol 114 (12) ◽  
pp. 5149-5155 ◽  
Author(s):  
Marcus Elstner ◽  
Pavel Hobza ◽  
Thomas Frauenheim ◽  
Sándor Suhai ◽  
Efthimios Kaxiras
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Nucleic Acid ◽  
Density Functional ◽  
Stacking Interactions ◽  
Acid Base ◽  
Base Pairs ◽  
Functional Theory ◽  
Nucleic Acid Base

Hydrogen Bonding Effects on the 15N and 1H Shielding Tensors in Nucleic Acid Base Pairs

2000 ◽  
Vol 145 (1) ◽  
pp. 142-146 ◽  
Author(s):  
Jiřı́ Czernek ◽  
Radovan Fiala ◽  
Vladimı́r Sklenář
Keyword(s):  
Hydrogen Bonding ◽  
Nucleic Acid ◽  
Acid Base ◽  
Base Pairs ◽  
Nucleic Acid Base ◽  
Shielding Tensors

Design of Poly(vinyldiaminotriazine)-Based Nonviral Vectors via Specific Hydrogen Bonding with Nucleic Acid Base Pairs

2007 ◽  
Vol 17 (2) ◽  
pp. 246-252 ◽  
Author(s):  
Z. Q. Cao ◽  
W. G. Liu ◽  
D. C. Liang ◽  
G. Guo ◽  
J. Y. Zhang
Keyword(s):  
Hydrogen Bonding ◽  
Nucleic Acid ◽  
Nonviral Vectors ◽  
Acid Base ◽  
Base Pairs ◽  
Nucleic Acid Base

Multiple anion...π interactions in tris(1,10-phenanthroline-κ2N,N′)iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. 1351-1356 ◽  
Author(s):  
Zouaoui Setifi ◽  
Konstantin V. Domasevitch ◽  
Fatima Setifi ◽  
Pavel Mach ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Title Compound ◽  
Density Functional ◽  
Nitrile Group ◽  
Stacking Interactions ◽  
Ionic Structure ◽  
Functional Theory ◽  
One Dimensional

In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3]2+dications [Fe—N = 1.9647 (14)–1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π–π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH−, reveal an appreciable delocalization of π-electron density, involving the central propenide [C—C = 1.383 (3)–1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O—H...O(N) and weak C—H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)–3.289 (5) Å and C...O(N) = 3.132 (2)–3.439 (2) Å]. The double anion...π interaction involving a nitrile group of tcnoetOH−and twocis-positioned pyridine rings (`π-pocket') of [Fe(phen)3]2+[N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and commonM-chelate species.

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