Volume 34, Issue 6

Search all Structural Chemistry articles

December 2023

28 articles in this issue

Oleg M. Nefedov (1931−2023) and the structure of unstable molecules
Istvan Hargittai
EDITORIAL 19 September 2023 Pages: 2011 - 2014
Paradoxes and paradigms: are maleimides antiaromatic, aromatic, or neither?
Marcin Ptaszek
Joel Fredric Liebman
Research 30 September 2023 Pages: 2015 - 2019
Part of 1 collection:

Column: Paradigms and Paradoxes
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters
Abrar U. Hassan
Sajjad H. Sumrra
Muhammad Imran
Research 13 February 2023 Pages: 2021 - 2038
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics
Jagannath Chowdhury
Mrinal Kanti Ghosh
Swarup Chattopadhyay
Research 11 February 2023 Pages: 2039 - 2050
Molecular and electronic structures, bonding analysis, and UV–Vis spectra predictions of quinolino[3,2-b]benzodiazepine and quinolino[3,2-b]benzoxazepine metal transition M(L)₂Cl₂ and M(L)Cl₂ complexes
Yasmina Hafsi
Sabri Mecheri
Bachir Zouchoune
Research 23 February 2023 Pages: 2051 - 2064
Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids
Rasheed A. Adigun
Frederick P. Malan
Natasha October
Research Open access 27 February 2023 Pages: 2065 - 2082
Part of 1 collection:

Featured Articles: Click and Bioorthogonal Chemistry
First-principles study of nitrogen-doped porous graphene for Na⁺, K⁺, Mg²⁺, and Ca²⁺ cations adsorption
Maryam Zeraati-Moghani
Research 07 March 2023 Pages: 2083 - 2088
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches
K. N. Munny
Tanvir Ahmed
Siraj Ud Daula Shamim
Research 08 March 2023 Pages: 2089 - 2105
Part of 2 collections:

Column: Foundation of Structural Science

Featured Articles: Quantum Dot Materials
Hydration study of Silymarin and its ethylene glycol derivatives compounds by Monte Carlo simulation method
Mohamad Mashayekhi
Sepideh Ketabi
SeyedehNazanin Sadroleslami
Research 08 March 2023 Pages: 2107 - 2118
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads
Siyun Yang
Supratik Kar
Review 08 March 2023 Pages: 2119 - 2137
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation
Neenu Krishna P. U
Jalala V. K
Muraleedharan K
Research 10 March 2023 Pages: 2139 - 2152
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study
Jian Yang
Xinqing Wang
Yanyan Zhu
Research 14 March 2023 Pages: 2153 - 2163
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation
Thomas Di Pietro
Laetitia Cesari
Fabrice Mutelet
Research 16 March 2023 Pages: 2165 - 2183
Salts containing different amino acids: four types of salts with the sulfate anion
A. M. Petrosyan
G. Giester
G. S. Tonoyan
Research 16 March 2023 Pages: 2185 - 2200
A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study
Haval A. Hussein
Research 21 March 2023 Pages: 2201 - 2223
Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity
Biljana Živadinović
Jelena Stamenović
Aleksandar M. Veselinović
Research 07 October 2023 Pages: 2225 - 2235
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C₅H₇⁺: structural diversity, vibrational spectra, and charge distribution
Fabio Pichierri
Research 07 October 2023 Pages: 2237 - 2247
Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions
Irina V. Sterkhova
Lidiya N. Parshina
Valentin A. Semenov
Research 26 October 2023 Pages: 2249 - 2262
Quantum-chemical study of organic reactions mechanisms
Elena A. Chirkina
Valentina A. Grabelnykh
Igor B. Rozentsveig
Research 13 July 2023 Pages: 2263 - 2272
Synthesis of 3,4-dihydro-1,3,5-triazin-2(1H)-one derivatives by recycling 2H-1,3,5-oxadiazine-2,4(3H)-diimines: their spectral characteristics and molecular structure
Ihor O. Pokotylo
Pavlo V. Zadorozhnii
Aleksandr V. Kharchenko
Research 12 May 2023 Pages: 2273 - 2279
Synthesis, X-ray structure, DFT investigation, and molecular docking of 1,3,5-tricyclohexyl-1,3,5-triazinane-2,4,6-trione, a cyclic polyamide with anti HIV-1 (RT), antiplatelet, and anticoagulant activities
Rania Omrani
Nejib Jebli
Azaîez Ben Akacha
Research 29 March 2023 Pages: 2281 - 2295
Part of 1 collection:

Special Issue: Bonding and Structure
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin
Maryam Amirinasab
Maryam Dehestani
Research 29 March 2023 Pages: 2297 - 2305
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes
Huixian Miao
Pingping Wang
Dayu Wu
Research 10 April 2023 Pages: 2307 - 2314
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism
Shilpa D.
Sadasivam K.
Research 10 April 2023 Pages: 2315 - 2334
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept
Hamed Esfandbod
Zohreh Mirjafary
Hamid Saeidian
Research 13 April 2023 Pages: 2335 - 2346
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach
Marziyeh Mohammadi
Research 17 April 2023 Pages: 2347 - 2364
Part of 1 collection:

Column: Foundation of Structural Science
Paradoxes and paradigms: elements and compounds: similar names, very different energetics. Part 5, selected examples of exotic species and isotopes (H, He, C, F, U)
Maja Ponikvar‑Svet
Kathleen Frances Edwards
Joel Fredric Liebman
Review Open access 18 August 2023 Pages: 2365 - 2374
Part of 1 collection:

Column: Paradigms and Paradoxes
Walter Kohn Centennial—Nobel laureate for density functional theory
Istvan Hargittai
In Memoriam 07 March 2023 Pages: 2375 - 2377

Volume 34, Issue 6

Oleg M. Nefedov (1931−2023) and the structure of unstable molecules

Paradoxes and paradigms: are maleimides antiaromatic, aromatic, or neither?

Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters

Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics

Molecular and electronic structures, bonding analysis, and UV–Vis spectra predictions of quinolino[3,2-b]benzodiazepine and quinolino[3,2-b]benzoxazepine metal transition M(L)₂Cl₂ and M(L)Cl₂ complexes

Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids

First-principles study of nitrogen-doped porous graphene for Na⁺, K⁺, Mg²⁺, and Ca²⁺ cations adsorption

Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches

Hydration study of Silymarin and its ethylene glycol derivatives compounds by Monte Carlo simulation method

Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation

Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study

Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation

Salts containing different amino acids: four types of salts with the sulfate anion

A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study

Monte Carlo optimization based QSAR modeling, molecular docking studies, and ADMET predictions of compounds with antiMES activity

Isomers and neutral precursors of the cyclopentenium ion, cyclo-C₅H₇⁺: structural diversity, vibrational spectra, and charge distribution

Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions

Quantum-chemical study of organic reactions mechanisms

Synthesis of 3,4-dihydro-1,3,5-triazin-2(1H)-one derivatives by recycling 2H-1,3,5-oxadiazine-2,4(3H)-diimines: their spectral characteristics and molecular structure

Synthesis, X-ray structure, DFT investigation, and molecular docking of 1,3,5-tricyclohexyl-1,3,5-triazinane-2,4,6-trione, a cyclic polyamide with anti HIV-1 (RT), antiplatelet, and anticoagulant activities

Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin

Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes

A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism

DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept

Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach

Paradoxes and paradigms: elements and compounds: similar names, very different energetics. Part 5, selected examples of exotic species and isotopes (H, He, C, F, U)

Walter Kohn Centennial—Nobel laureate for density functional theory

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