Structural characterization of N-acetyl-2-aminofluorene (AAF) adducts to guanine and deoxyguanosine via a molecular mechanics, semi-empirical, and density functional theory cascade

2004 ◽  
Vol 710 (1-3) ◽  
pp. 31-43 ◽  
Author(s):  
Timothy A. Isgro ◽  
Nitin Mathew ◽  
Robert Q. Topper
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Structural Characterization ◽  
Density Functional ◽  
Functional Theory ◽  
Semi Empirical

Design and structural characterization of the all-metal aromatic sandwich species [Bi3Au3Bi3]3−: insight from density functional theory

2017 ◽  
Vol 41 (6) ◽  
pp. 2321-2327 ◽  
Author(s):  
Li-Hong Tang ◽  
Ting-Ting Zhu ◽  
Ping Ning ◽  
Kai Li ◽  
Shuang-You Bao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Structure

The [Bi3Au3Bi3]3− species, with hollow features, has a unique all-metal sandwich aromatic structure.

scholarly journals Hydrosilyation of CO2 using a silatrane hydride: structural characterization of a silyl formate compound

2021 ◽  
Vol 99 (2) ◽  
pp. 259-267
Author(s):  
Serge Ruccolo ◽  
Erika Amemiya ◽  
Daniel G. Shlian ◽  
Gerard Parkin
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Oxygen Atom ◽  
Structural Characterization ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The silatrane hydride compound, [N(CH2CH2O)3]SiH, reacts with CO2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH2CH2O)3]SiO2CH and [N(CH2CH2O)3]SiOCH3. The molecular structure of [N(CH2CH2O)3]SiO2CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. Density functional theory calculations indicate that the atrane motif of [N(CH2CH2O)3]SiO2CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

scholarly journals Structural characterization of light metal borohydrides by dispersion-corrected density functional theory modelling

2020 ◽  
Author(s):  
Mariana Derzsi ◽  
Agnieszka Starobrat ◽  
Tomasz Jaroń ◽  
Przemysław Malinowski ◽  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Structural Characterization ◽  
Density Functional ◽  
Light Metal ◽  
Functional Theory

METAL ATOM ENDOHEDRALLY DOPED C20 CAGE STRUCTURE: (X@C20; X =Ni, Fe, Co)

2005 ◽  
Vol 16 (10) ◽  
pp. 1553-1560 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanics ◽  
Metal Atom ◽  
Density Functional ◽  
Neutral Systems ◽  
Cage Structure ◽  
Functional Theory ◽  
Semi Empirical ◽  
C20 Cage

The C 20 cage structure ( X @ C 20; X =Fe , Co , Ni ) endohedrally doped with a metal atom has been investigated theoretically by performing molecular-mechanics optimizations, and semi-empirical PM3 level and density functional theory B3LYP/6-31G* level calculations within UHF formalism. Calculations have been performed with different spin configurations for the neutral systems.

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