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A DFT study of the chemical bonding properties, aromaticity indexes and molecular docking study of some phenylureas herbicides.

• Authors : LAIB, SOUHILA^1,2 ; BOUCHEKIOUA, SAAD^2,3; MENACER, RAFIK³

Subjects: *Molecular structure; *Chemical properties; *Chemical bonds

• Source: Journal of the Serbian Chemical Society. 2024, Vol. 89 Issue 9, p1165-1176. 12p.

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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules.

• Authors : Shiroudi, Abolfazl; Śmiechowski, Maciej; Czub, Jacek

Subjects: PROTON affinity; HYDROGEN bonding interactions; THERMODYNAMICS

• Source: Scientific Reports; 4/10/2024, Vol. 14 Issue 1, p1-18, 18p

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Compounds with π( loc) → π*( deloc) electronic transitions and their solvatochromism.

• Authors : Catalán, Javier¹

• Source: Journal of Physical Organic Chemistry. Jul2015, Vol. 28 Issue 7, p497-503. 7p.

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Poly(o -methoxyaniline) Chain Degradation Based on a Heat Treatment (HT) Process: Combined Experimental and Theoretical Evaluation.

• Authors : da Silva, Jéssica Montenegro Santana; de Souza Carolino, Adriano; de Oliveira, Lilian Rodrigues

Subjects: HEAT treatment; COUNTER-ions; ELECTRON density

• Source: Molecules; Jun2022, Vol. 27 Issue 12, p3693-N.PAG, 18p

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Hydration of Polycationic [5]Radialene with Quintuple 1,3‐Dithiol‐2‐ylidenes Leads to a New Class of π‐Extended Tetrathiafulvalene Scaffold.

• Authors : Ueda, Masafumi; Tahara, Akimi; Hasegawa, Masashi

Subjects: TETRATHIAFULVALENE; HYDRATION; MOLECULAR structure

• Source: Chemistry - A European Journal; Apr2019, Vol. 25 Issue 19, p4984-4991, 8p

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Efficient Synthesis, Structure, and Complexation Studies of Electron-Donating Thiacalix[ n]dithienothiophene.

• Authors : Inoue, Ryota; Hasegawa, Masashi; Nishinaga, Tohru

Subjects: CHEMICAL synthesis; CRYSTAL structure; ELECTRONS

• Source: Angewandte Chemie International Edition; Feb2015, Vol. 54 Issue 9, p2734-2738, 5p

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DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane.

• Authors : Liu, Zhichao; Wu, Qiong; Zhu, Weihua

Subjects: DENSITY functional theory; MOLECULAR crystals; MOLECULAR structure

• Source: Canadian Journal of Chemistry; Jul2014, Vol. 92 Issue 7, p616-624, 9p, 2 Diagrams, 2 Charts, 11 Graphs

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Electron delocalization and bond formation under the ELF framework.

• Authors : Contreras-García, J.; Recio, J.

Subjects: CHEMICAL bonds; CRITICAL point (Thermodynamics); DENSITY functionals

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling; Apr2011, Vol. 128 Issue 4-6, p411-418, 8p

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DFT study of pressure effects in molecular crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo-[5.5.0.05,903,11]-dodecane.

• Authors : Liu, Zhichao; Wu, Qiong; Zhu, Weihua

• Source: Canadian Journal of Chemistry. Jul2014, Vol. 92 Issue 7, p616-624. 9p. 2 Diagrams, 2 Charts, 11 Graphs.

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Computational study of electron delocalization in hexaarylbenzenes.

• Authors : Rios C; Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510 Coyoacán, México, D.F., Mexico.; Salcedo R

Subjects: Electrons* ; Models, Chemical* ; Models, Molecular*

• Source: Molecules (Basel, Switzerland) [Molecules] 2014 Mar 17; Vol. 19 (3), pp. 3274-96. Date of Electronic Publication: 2014 Mar 17.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium:

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