Results 61 to 70 of about 3,648 (206)

Chiral and steric effects in ethane: A next generation QTAIM interpretation

Chemical Physics Letters, 2022
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_σ$ isomer in addition to $S_σ$ and $R_σ$ stereoisomers in the stress tensor trajectory $U_σ$-space.
Li, Zi, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Kirk, Steven R., Jenkins, Samantha   +5 more
openaire   +4 more sources

Noncovalent Interactions Governing Self‐Assembly of Oligomeric Phenolic Surfactant Film Models

Journal of Physical Organic Chemistry, Volume 39, Issue 4, April 2026.
Computational modelling of gallate‐derivative trimers reveals that ester and meta hydroxy groups favour formation of π‐stacked arrangements over cyclic arrangements, through C‐H…O and meta O‐H…O interactions. The ester derivatives serve as surfactant analogues for which the linker between the headgroup and alkyl chain is shown to play a defining role ...
Janet H. Gaba, Christine E. DeWolf, Heidi M. Muchall   +2 more
wiley   +1 more source

On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril‐Based Molecular Recognition: A Joint Experimental‐Computational Study

ChemPhysChem, Volume 27, Issue 6, 27 March 2026.
The host–guest complexation of a new fluorescent probe called 7‐(diethylamino)‐4‐hydroxyquinoline‐2(1H)‐one (QD) and its inclusion complex with the Cucurbit[7]uril (CB7) macrocycle were studied within a joint experimental and computational study. Confinement alters the photophysical properties of the synthesized quinolinone derivative also offering a ...
Kevin Droguett, Angélica Fierro H., Mario Aranda, Costantino Zazza, Margarita E. Aliaga   +4 more
wiley   +1 more source

Identification of carbonium and carbenium ions by QTAIM [PDF]

Journal of the Brazilian Chemical Society, 2009
A ferramenta de Gassman-Fentiman da demanda crescente de eletrons foi usada para identificar ions carbenios e ions carbonios. Contudo, devido ao seu entendimento ambiguo, ela foi pivo de uma disputa historica. Nos aplicamos a metodologia da Teoria Quântica de Atomos em Moleculas - QTAIM - para caracterizar ions carbenios e ions carbonios de uma forma ...
Firme, Caio Lima, Antunes, Octavio Augusto Ceva, Esteves, Pierre Mothé   +2 more
openaire   +4 more sources

Bis‐Dichlorosilyl Functionalized C4‐Cumulene With Unique Bonding Scenario

Chemistry – A European Journal, Volume 32, Issue 12, 23 March 2026.
Herein, we report a silylene‐functionalized C4‐cumulene (2) and investigate its bonding scenario employing computational methods such as NBO analysis, AIM, and energy decomposition analysis‐natural orbital for chemical valence (EDA‐NOCV). The EDA‐NOCV analysis showed that compound 2 prefers to possess electron‐sharing covalent sigma and dative covalent
Saroj Kumar Kushvaha, Harsha S. Karnamkkott, Sangita Mondal, Paula A. M. Stark, Selvakumar Arumugam, Prakash Chandra Joshi, Sai Manoj N. V. T. Gorantla, Regine Herbst‐Irmer, Kartik Chandra Mondal, Dietmar Stalke, Herbert W. Roesky   +10 more
wiley   +1 more source

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Materials Research Express, 2022
In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8–12) were investigated. All Density Functional Theory (DFT) calculations were performed in
Maryamossadat Hosseinzadeh, Shiva Masoudi, Nasrin Masnabadi, Fatemeh Azarakhshi   +3 more
doaj   +1 more source

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses [PDF]

, 2023
M. Judith Percino, M. Udayakumar, Margarita Cerón, Enrique Pérez‐Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan   +5 more
openalex   +1 more source

Characterization of the Carbonyl Metalates [Mn2(CO)8]2− and [W2(CO)8]4− Featuring M=M Double Bonds

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 5, 18 March 2026.
The novel homoleptic carbonyl metalate anions [Mn2(CO)8]2− and [W2(CO)8]4− featuring M=M double bonds are structurally characterized and investigated using quantum chemical calculations and QTAIM methods. The crystal structures of [Rb[2.2.2]crypt]2[Mn2(CO)8] ⋅ 4NH3 and [K[18]crown‐6]2K2[W2(CO)8] ⋅ 14NH3 are reported, containing the first homoleptic ...
Michael Witzmann, Franz Wieberneit, Nikolaus Korber   +2 more
wiley   +1 more source

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Hydride Transfer Limits Hydrogen Evolution Efficiency With Zn Porphyrin Photocatalysts

Chemistry – An Asian Journal, Volume 21, Issue 5, 13 March 2026.
The mechanism of photocatalytic hydrogen evolution catalyzed by a Zn‐based metalloporphyrin, using water and a cheap sacrificial donor, is studied computationally. The efficiency of hydrogen formation is limited by the competition with hydrogenation of the porphyrin, which leads to a reduced macrocycle.
Ouissam El Bakouri, Simon T. Clausing, Lluís Blancafort   +2 more
wiley   +1 more source