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Studies on the electronic structure and chemical bond of urea–nitrate
Author(s) -
Chen TianLang,
Xiao ShenXiu,
Li Ping
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:2<247::aid-qua12>3.0.co;2-6
Subject(s) - urea , chemistry , nitric acid , chemical bond , solubility , nitrate , bond energy , x ray photoelectron spectroscopy , inorganic chemistry , organic chemistry , molecule , chemical engineering , engineering
It is well known that urea–nitrate (UN) is a white solidcomplex prepared by urea with nitric acid, which is thus usually written asU⋅HNO 3 , (U––urea). Now it has widely beenapplied to fertilizer manufacture, chemical washing, petroleum opening, andother fields in industry because of its solubility in water into theoriginal materials, i.e., urea and nitric acid. Up to now little is knownabout the electronic structure and chemical bond of UN. Therefore in thisstudy the electronic structure of UN has been calculated by theSCC‐DV‐Xα method and its infrared and ultraviolet absorption bandsand XPS binding energy have been investigated. On the basis of these, thechemical bond of UN has been discussed and a chemical formula for UN,[UH] + NO 3 − , to benamed uronium nitrate, is proposed. © 1997 John Wiley & Sons,Inc. Int J Quant Chem 64 : 247–248, 1997