Selective biocatalytic synthesis and crystal structure of (2R,6R)-hydroxyketaminium chloride, C13H17Cl2NO2

This paper deals with the crystal structure of two new non-centrosymmetric hybrid compounds obtained from an aqueous solution by slow evaporation method and characterized by various techniques mainly single-crystal X-ray diffraction. In the atomic arrangement of 2methylbenzylammonium chloride (1) the organic cations and the chloride anions are linked to each other via N-H…Cl hydrogen bonds, organic cations in zigzag distribution along b-axis in z = 0 and z = ½, are also close enough to enable a C-H…π interaction to occur. In 3methylbenzylammonium chloride (2), the organic cations are linked together by C-H…π interactions and through N-H…Cl and C-H…Cl hydrogen bonds to form a two-dimensional network. To support experimental results, DFT calculations have been accomplished via the B3LYP method and 6-311++G(d,p) basis set on molecular geometry, vibrational and electronic properties. The non-covalent interactions were studied quantitatively using the Hirshfeld surfaces (HS) associated with 2D fingerprint plots. The NLO properties have been also investigated by DFT and compared to the urea reference.

show abstract

Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Jomaa

Issaoui²,

Roisnel³

et al. 2022

J IRAN CHEM SOC

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Selective biocatalytic synthesis and crystal structure of (2R,6R)-hydroxyketaminium chloride, C₁₃H₁₇Cl₂NO₂

Abstract: C13H17Cl2NO2, triclinic, P1 (no. 1), a = 7.1486(3) Å, b = 7.8265(3) Å, c = 13.6579(5) Å, α = 81.085(3)°, β = 77.487(4)°, γ = 73.335(4)°, Z = 2, V = 711.13(5) Å3, R gt (F) = 0.0536, wRref = 0.0878, T = 290 K.

Cited by 1 publication

References 11 publications

Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Assembly of two new hybrid chloride materials with potential NLO properties: Structure elucidation, empirical and computational studies

Contact Info

Product

Resources

About