COMPLEX-FORMATION BETWEEN WATER AND FORMAMIDE

被引:63
作者
ENGDAHL, A [1 ]
NELANDER, B [1 ]
ASTRAND, PO [1 ]
机构
[1] THEORET CHEM,S-22100 LUND,SWEDEN
关键词
D O I
10.1063/1.466039
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 infrared spectrum of the water-formamide complex in argon matrices has been recorded from 10 to 4000 cm-1. The interaction energy of the complex forming molecules has been calculated from a theoretical potential. One global and three different local minima have been found for this potential. Intermolecular vibration frequencies have been calculated for each minimum. The results are compared with the experimentally observed far infrared spectrum. In agreement with microwave measurements and ab initio calculations, the global minimum of the complex is found, both from calculations and experiment, to have a cyclic structure with water forming a hydrogen bond to the amide oxygen and receiving a hydrogen bond from an amide hydrogen. In addition to the cyclic complex, we observe one of the local minimum structures of the complex, where water accepts a hydrogen bond from the amide NH on the CH side of the amide.
引用
收藏
页码:4894 / 4907
页数:14
相关论文
共 35 条
[1]   PROPERTIES OF UREA-WATER SOLVATION CALCULATED FROM A NEW ABINITIO POLARIZABLE INTERMOLECULAR POTENTIAL [J].
ASTRAND, PO ;
WALLQVIST, A ;
KARLSTROM, G ;
LINSE, P .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8419-8429
[2]   INTERMOLECULAR INTERACTIONS OF UREA AND WATER [J].
ASTRAND, PO ;
WALLQVIST, A ;
KARLSTROM, G .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1991, 88 (11-12) :2457-2464
[3]   LOCAL POLARIZABILITY CALCULATIONS WITH LOCALIZED ORBITALS IN THE UNCOUPLED HARTREE-FOCK APPROXIMATION [J].
ASTRAND, PO ;
KARLSTROM, G .
MOLECULAR PHYSICS, 1992, 77 (01) :143-155
[4]   INFRARED MATRIX-ISOLATION STUDY OF THE HYDROGEN-BONDED COMPLEXES BETWEEN FORMALDEHYDE AND THE HYDROGEN HALIDES AND CYANIDE [J].
BACH, SBH ;
AULT, BS .
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (16) :3600-3604
[5]   INFRARED FREQUENCY EFFECTS OF LONE PAIR INTERACTIONS WITH ANTIBONDING ORBITALS ON ADJACENT ATOMS [J].
BELLAMY, LJ ;
MAYO, DW .
JOURNAL OF PHYSICAL CHEMISTRY, 1976, 80 (11) :1217-1220
[6]   INFRARED-SPECTRA OF AMIDE-HF COMPLEXES IN SOLID ARGON [J].
BOHN, RB ;
ANDREWS, L .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (15) :5684-5692
[7]   CH FORCE-CONSTANT IN RELATION TO ELECTRON-STRUCTURE OF MOLECULE .3. PERTURBATION OF BOND BY OXYGEN ATOM OF ETHERS AND SUBSTITUTED OR COMPLEX ALDEHYDES [J].
COSSEBARBI, A ;
PERRIN, H .
JOURNAL OF MOLECULAR STRUCTURE, 1976, 30 (01) :69-83
[8]   MOLECULAR-ORBITAL THEORY OF HYDROGEN-BOND .12. AMIDE HYDROGEN-BONDING IN FORMAMIDE-WATER AND FORMAMIDE-FORMALDEHYDE SYSTEMS [J].
DELBENE, JE .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (05) :1961-1970
[9]  
ENGDAHL A, 1990, J CHEM PHYS, V92, P6336, DOI 10.1063/1.458606
[10]   INTERMOLECULAR VIBRATIONS OF THE DIMETHYL ETHER WATER COMPLEX - A MATRIX-ISOLATION STUDY [J].
ENGDAHL, A ;
NELANDER, B .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1992, 88 (02) :177-182