Synthesis, crystal and structural studies of 5-alkynyl-1,2,3-triazoles

被引：0

作者：

Gomez-Colin, David ^{[1
,2
]}

Santana-Martinez, Ivette ^{[1
]}

Bautista-Renedo, Joanatan M. ^{[1
]}

Martinez-Otero, Diego ^{[1
,3
]}

Reyes, Horacio ^{[4
]}

Unnamatla, M. V. Basavanag ^{[1
,2
]}

Gonzalez-Rivas, Nelly ^{[1
,2
]}

Cuevas-Yanez, Erick ^{[1
,2
,5
]}

机构：

[1] Univ Autonoma Estado Mexico, Ctr Conjunto Invest Quim Sustentable UAEM UNAM, Carretera Toluca,Atlacomulco Km 14 5, Mexico City 50200, Estado De Mexic, Mexico

[2] Univ Autonoma Estado Mexico, Fac Quim, Paseo Colonesq Paseo Tollocan, Paseo Colonesq, Mexico City 50120, Mexico

[3] Univ Nacl Autonoma Mexico, Ciudad Univ, Inst Quim, Mexico City 04510, Mexico

[4] Div Ingn Quim, Tecnol Estudios Super Jocotitlan, Ejido San Juan & San Agustin,Carretera Toluca-Atla, Mexico City, Mexico

[5] Univ Autonoma, Mexico City, Mexico

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2024年 / 1310卷

关键词：

5-alkynyl-1,2,3-triazole; Oxidative CuAAC reaction; Crystal structure; Hirshfeld surface; ELECTRON-AFFINITY; COUPLING REACTION; SODIUM-AZIDE; CYCLOADDITION; 1,2,3-TRIAZOLES; ALKYNES; ENERGY;

D O I：

10.1016/j.molstruc.2024.138212

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures of diverse 5-alkynyl-1,2,3-triazoles were analyzed by the conventional spectroscopic techniques and corroborated by X-ray diffraction analyses. In addition, Hirshfeld surface analysis was carried out on these compounds, highlighting the presence of 7C -7C stacking interactions together with a C-H-N triazole-methylene interaction observed in compound 3 as the main intermolecular interactions which define the crystal packing and supramolecular network in these compounds. Further theoretical calculations of global descriptors and molecular electrostatic maps demonstrate a charge distribution connecting phenyl substituents, triazole ring and the triple bond which is related to 7C -7C stacking interactions supporting experimental observations.

引用

页数：11

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