Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane
The structure of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane (I) has been determined by single crystal x-ray diffraction. The molecules, located on symmetry centers, are in the rigid chair conformation with the Br and COOCH3 axial and equatorial, respectively. The molecular geometry observed in...
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2000
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10400400_v11_n1_p35_Echeverria http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria |
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paper:paper_10400400_v11_n1_p35_Echeverria2023-06-08T16:00:41Z Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane Barón, Máximo Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction The structure of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane (I) has been determined by single crystal x-ray diffraction. The molecules, located on symmetry centers, are in the rigid chair conformation with the Br and COOCH3 axial and equatorial, respectively. The molecular geometry observed in the crystal is similar to that calculated for the isolated molecule using ab initio calculations performed at the HF/6-31 (d) level. A peculiar arrangement of the carboxymethyl substituents, along with short contacts involving the Br atoms, seem to play a role in the stabilization of the crystalline structure. Fil:Barón, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10400400_v11_n1_p35_Echeverria http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction |
| spellingShingle |
Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction Barón, Máximo Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| topic_facet |
Cyclohexane derivatives Driving forces Molecular engineering Substituted cyclohexane conformation 1,4 dibromo 1,4 dicarboxymethylcyclohexane cyclohexane derivative unclassified drug article chemical structure conformation conformational transition crystal structure geometry hydrogen bond X ray crystallography X ray diffraction |
| description |
The structure of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane (I) has been determined by single crystal x-ray diffraction. The molecules, located on symmetry centers, are in the rigid chair conformation with the Br and COOCH3 axial and equatorial, respectively. The molecular geometry observed in the crystal is similar to that calculated for the isolated molecule using ab initio calculations performed at the HF/6-31 (d) level. A peculiar arrangement of the carboxymethyl substituents, along with short contacts involving the Br atoms, seem to play a role in the stabilization of the crystalline structure. |
| author |
Barón, Máximo |
| author_facet |
Barón, Máximo |
| author_sort |
Barón, Máximo |
| title |
Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| title_short |
Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| title_full |
Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| title_fullStr |
Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| title_full_unstemmed |
Ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| title_sort |
ab initio and in-crystal geometry of trans-1,4-dibromo-1,4-dicarboxymethylcyclohexane |
| publishDate |
2000 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10400400_v11_n1_p35_Echeverria http://hdl.handle.net/20.500.12110/paper_10400400_v11_n1_p35_Echeverria |
| work_keys_str_mv |
AT baronmaximo abinitioandincrystalgeometryoftrans14dibromo14dicarboxymethylcyclohexane |
| _version_ |
1768544422339805184 |