Results 1 to 10 of about 2,232 (159)

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]

Molecules
Chemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás   +4 more
doaj   +2 more sources

Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors [PDF]

Scientific Reports
In this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends ...
Asmaa Ibrahim, Hanan Elhaes, Medhat A. Ibrahim   +2 more
doaj   +2 more sources

Comparative Density Functional Theory Insights Into B₁₆C₁₆ and Si₁₆C₁₆ Nanocages for Sensing Oil-Derived Fault Gases in Energy and Industrial Systems. [PDF]

ChemistryOpen
B16C16 and Si16C16 nanocages were investigated via DFT for sensing transformer oil fault gases (C2H4, CO, H2S). BC nanocages exhibit stronger adsorption, reduced energy gaps, enhanced electrical conductivity, and positive sensing responses compared to SiC. NCI and QTAIM analyses reveal covalent and partially covalent interactions.
Alrashidi KA, Rizwan HA, Khan MU, Sohail A.   +3 more
europepmc   +2 more sources

Direct Evidence for a Carbon-Carbon One-Electron σ-Bond, or a Weak Carbon-Carbon Interaction? [PDF]

ChemistryOpen
Experiments reporting the existence of a single‐electron C─C σ bond in a synthesized stable radical cation open up new perspectives in the study of the existence of chemical bonds. However, the supporting theoretical results at density functional theory cost do not seem to fully support this evidence.
Zazza C, Grandinetti F, Sanna N, Borocci S, Rzepa HS.   +4 more
europepmc   +2 more sources

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

Molecules, 2018
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi   +2 more
doaj   +3 more sources

The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications [PDF]

Theoretical Chemistry Accounts, 2013
In this contribution, the tensor formulation of the two-component quantum theory of atoms in molecules is addressed in detail. The subsystem hypervirial and the regional atomic theorems are presented in their local forms enabling one to introduce the tensor formulation easily.
Mohammad Goli, Shant Shahbazian
openaire   +3 more sources

Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018
Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov   +3 more
doaj   +1 more source

Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach

مجلة بغداد للعلوم, 2023
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are analyzed using the density functional theory (DFT).
Manal Abed Mohammed
doaj   +1 more source

Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations

Molecules, 2021
The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA).
Satoko Hayashi, Taro Nishide, Eiichiro Tanaka, Waro Nakanishi   +3 more
doaj   +1 more source

Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

Results in Chemistry, 2021
Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in ...
Louis-Charl C. Coetzee, Alfred J. Muller, Adedapo S. Adeyinka, Molahlehi S. Sonopo, D. Bradley G. Williams   +4 more
doaj   +1 more source