Results 101 to 110 of about 6,498 (218)

Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide

Acta Crystallographica Section E Crystallographic Communications
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Guilherme Augusto Justen, José Severiano Carneiro Neto, Francielli Sousa Santana, Maria Leiriane Batistel Ribas, Felipe Gomes da Silva de Paula, Priscila Paola Dario, Marcelo Gonçalves Montes D'Oca   +6 more
openaire   +3 more sources

Boosting the Photoluminescence of Au@Cu12 Nanoclusters via Strategic Fluorine‐Atom Ligand‐Shell Engineering

Journal of the Chinese Chemical Society, EarlyView.
The photophysical performance of gold‐doped copper‐rich nanoclusters can be tuned by surface functionalization. Subtle ligand modification enhances intermolecular interactions, thereby reducing nonradiative decay and markedly improving photoluminescence. Comparative photographs and quantum yield values (Φ = 55% vs.
Navya Indla, Wei‐Jung Yen, Yu‐Rong Ni, Jian‐Hong Liao, Xiaoping Wang, Michael N. Pillay, C. W. Liu   +6 more
wiley   +1 more source

Crystal structure determination, Hirshfeld surface analysis and energy frameworks of 6-phenylsulfonyl-6H-thieno[3,2-c]carbazole

Acta Crystallographica Section E: Crystallographic Communications, 2018
In the title compound, C20H13NO2S2, the carbazole ring system forms a dihedral angle of 89.08 (1)° with the sulfonyl-substituted phenyl ring. Intramolecular C—H...O hydrogen bonds involving the sulfone O atoms and the carbazole moiety result in two S(6 ...
U. Mohamooda Sumaya, E. Sankar, K. Arasambattu MohanaKrishnan, K. Biruntha, G. Usha   +4 more
doaj   +1 more source

Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective [PDF]

, 2015
The adsorption of choline benzoate ([CH][BE]) ionic liquid (IL) on the surface of different hexagonal nanosheets has been studied using Density Functional Theory (DFT) methods.
Aparicio Martínez, Santiago, Atilhan, Mert, García Moreno, Gregorio J.   +2 more
core   +1 more source

Isolation and Structural Characterization of Se‐Hügerschoff Intermediates Derived From 4‐Bromoaniline

Journal of Heterocyclic Chemistry, EarlyView.
Isolation and characterization of Se‐brominated Hügerschoff intermediates enable structural and mechanistic insight into seleno‐Hügerschoff cyclization to 2‐aminobenzoselenazoles. ABSTRACT A brominated intermediate within the Hügerschoff reaction has long been postulated but never directly observed.
Adam W. E. Stewart, Tom Fellows, Lucy Li, Craig J. Morton, Glen P. Carter, Jonathan M. White   +5 more
wiley   +1 more source

Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole

Acta Crystallographica Section E Crystallographic Communications
Etoxazole (C21H23F2NO2), systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole, is a fluorinated insecticide and acaricide that inhibits chitin biosynthesis, disrupting insect development by preventing proper exoskeleton formation.
Chaluvarangaiah Sowbhagya, Thaluru M. Mohan Kumar, Hemmige S. Yathirajan, Sean Parkin   +3 more
openaire   +3 more sources

Organic Clusters With Well‐Defined Structure via Scaffold Confinement

Transformative Chemistry, EarlyView.
Using 3D‐shaped cyclic hydrocarbon scaffolds to spatially isolate electron‐rich moieties yields organic clusters with well‐defined structure, which will inspire further investigations into the in‐depth understanding of the underlying luminescence mechanism and facilitate quantitative and theoretical description of nonconventional luminophores ...
Xiang Chen, Lingzhong Wei, Guangxin Yang, Junhao Duan, Zhipeng Zhao, Yu Song Cai, Zihao Zhao, Yongyang Gong, Ben Zhong Tang, Wang Zhang Yuan   +9 more
wiley   +1 more source

Crystal structure, DFT and Hirshfeld surface analysis of 2-amino-4-(2-chlorophenyl)-7-hydroxy-4H-benzo[1,2-b]pyran-3-carbonitrile

Acta Crystallographica Section E: Crystallographic Communications, 2019
The benzopyran ring of the title compound, C16H11ClN2O2, is planar [maximum deviation = 0.079 (2) Å] and is almost perpendicular to the chlorophenyl ring [dihedral angle = 86.85 (6)°]. In the crystal, N—H...O, O—H...N, C—H...O and C—H...Cl hydrogen bonds
M. Beemarao, S. Silambarasan, A. Jamal Abdul Nasser, M. Purushothaman, K. Ravichandran   +4 more
doaj   +1 more source

Structural systematics of aryl-1,3-dithiane derivatives: crystal and energy-minimised structures, and Hirshfeld surface analysis [PDF]

, 2016
The crystal structure analysis of three aryl-1,3-dithiane derivatives, with aryl=4-methylphenyl (1), 4-chlorophenyl (2) and 2,4-dichlorophenyl (3), shows the three molecules to have very similar conformations, with the aryl ring lying on an approximate ...
Gozhina, Olga, Sousa Madureira, Lucas, Stefani, Hélio A., Tiekink, Edward R. T. *, Zukerman-Schpector, Julio   +4 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of the fungicide metconazole

Acta Crystallographica Section E Crystallographic Communications
Metconazole is a systemic triazole fungicide that inhibits the ergosterol biosynthesis pathway. It is widely used in agriculture to control fungal infections, including rusts, fusarium and septoria diseases. The molecular structure is a three-ring system, namely, 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol ...
Thaluru M. Mohan Kumar, Chaluvarangaiah Sowbhagya, Hemmige S. Yathirajan, Sean Parkin   +3 more
openaire   +3 more sources