An infrared study on matrix-isolated benzoic acid
نویسندگان
چکیده
The infrared spectra of benzoic acid and deuterobenzoic acid embedded in Ar matrices were obtained. The only benzoic acid conformer with syn position of O-H and C=O groups was found to fix in the matrices. We have demonstrated that both a raise of benzoic acid concentration and a matrix annealing lead to formation of H-bonded benzoic acid dimers. The results of semiempirical AM1 calculations allowed us to determine probable structures of the dimers observed. The interpretation of the experimental IR spectra was carried out by normal-coordinate analysis for benzoic acid monomer and dimer.
منابع مشابه
Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings
Carboxylic acid dimers serve as prototypical systems for modeling the unusual spectral behavior of the hydride stretch fundamental. Large anharmonic effects associated with the pair of cooperatively strengthened OH ̄OvC hydrogen bonds produces complicated infrared spectra in which the OH stretch oscillator strength is spread over hundreds of wave numbers, resulting in a complicated band sub-stru...
متن کاملKinetic Studies of the Catalytic Oxidation of Toluene to Benzoic Acid in the Liquid Phase
The catalytic oxidation of toluene to benzoic acid in the liquid phase has been studied in an un-stirred tank reactor. Low concentration of acetic acid was added in order to increase the solubility of the catalyst in toluene. The dependence of the rate of reaction on the concentration of toluene catalyst and oxygen pressure was studied. It has been suggested that liquid phase oxidation of t...
متن کاملDetermination of the effects of food preservatives benzoic acid and sodium nitrate on lifespan, fertility and physical growth in Caenorhabditis elegans
Presently, the use of protective food additives such as benzoic acid and sodium nitrate is quite common. However, it was found that these additives, which initially appeared to be harmless, led to the emergence of a number of health problems. Cancer and diseases and deaths with no apparent causes are among the leading concerns. Therefore, the studies which can reveal the genotoxic potential of ...
متن کاملApplication of Hammett Constant for Prediction of Acidity Properties of Substituted Benzoic Acid
Hammett constants (σ) can be important factor to understanding substitution and position effects on benzoic acid. This report describes a computational study of ∆G◦ and σ for six substituted benzoic acid (X= F,Cl ,OH ,NH2 ,CN,NO2 )and phenylacetic acid substituted (X=OH ,NH2 ) at para and meta positions ingas and aqueousphases by DFT method and comparesit to available experimental and theoretic...
متن کاملOne-step fabrication process of superhydrophobic green coatings
In general, creation of superhydrophobic surfaces is composed of two steps: (i) creation of a rough surface and (ii) passivation of the surface with the low surface energy molecules or coatings. Superhydrophobic properties cannot be achieved on a surface without these two essential factors fulfilled. In the present work we have demonstrated that superhydrophobic silver films on copper (Cu) subs...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2003