Cyameluric acid as anion-pi type receptor forCIO(4)(-) and NO3- : pi-Stacked and edge-to-face structures
SCIE
SCOPUS
- Title
- Cyameluric acid as anion-pi type receptor forCIO(4)(-) and NO3- : pi-Stacked and edge-to-face structures
- Authors
- Kim, DY; Singh, NJ; Kim, KS
- Date Issued
- 2008-08
- Publisher
- AMER CHEMICAL SOC
- Abstract
- Based on the binding energies at high levels of ab initio theory including coupled cluster theory at the complete basis limit, we show that cyameluric acid (C6N7O3H3) is a potent receptor for CIO4- and NO3- anions through the anion-g interactions. In contrast, cyanuric acid (C3N3O3H3) binds Cl-, NO3-, and CIO4- with the hydrogen bonding type structures, while their anion-pi type structures show slightly weaker binding. Consequently, the cyameluric acid having the C-3h symmetric C6N7 nucleus with electron withdrawing oxygen atoms is a novel anion-pi type receptor for trigonal-planar and tetrahedral anions. The structures of the cyameluric acid interacting with Cl- and CIO4- are considered as the,r stacking type. For the cyameluric acid interacting with NO3-, the pi(edge) type complex is only slightly more favored over the;r(stack) type in the gas phase, but the pi(stack) type is likely to be as stable as the;r(edge) type in the solvent phase.
- Keywords
- DENSITY-FUNCTIONAL THEORY; PERTURBATION-THEORY APPROACH; POTENTIAL-ENERGY SURFACE; DER-WAALS COMPLEXES; AROMATIC-AROMATIC INTERACTIONS; DEFICIENT 1,3,5-TRIAZINE RING; AB-INITIO CALCULATIONS; BASIS-SET CALCULATIONS; DNA-BASE PAIRS; BENZENE DIMER
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/22579
- DOI
- 10.1021/CT8001255
- ISSN
- 1549-9618
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL THEORY AND COMPUTATION, vol. 4, no. 8, page. 1401 - 1407, 2008-08
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.