19F and 13C GIAO-NMR chemical shifts for the identification of perfluoro-quinoline and -isoquinoline derivatives
نویسندگان
چکیده
منابع مشابه
Computed 13C NMR Chemical Shifts via Empirically Scaled GIAO Shieldings and Molecular Mechanics Geometries. Conformation and Configuration from 13C Shifts
Accurate (rms error ∼3 ppm) predictions of 13C chemical shifts are achieved for many of the common structural types of organic molecules through empirical scaling of shieldings calculated from gauge including atomic orbitals (GIAO) theory with a small basis set and with geometries obtained from computationally inexpensive molecular mechanics methods. Earlier GIAO calculations are shown to be mu...
متن کاملAb Initio/IGLO/GIAO-MP2 Studies of Fluorocarbocations: Experimental and Theoretical Investigation of the Cleavage Reaction of Trifluoroacetic Acid in Superacids1a
The structures of a number of fluorocarbocations were calculated at the correlated MP2/6-31G* level. 13C and 19F NMR chemical shifts of fluorocarbocations were calculated for the first time using IGLO and GIAO-MP2 methods. The data showed good correlation of calculated 19F and 13C NMR chemical shifts with the experimental chemical shifts of fluorocarbocations. The correlation for GIAO-MP2-calcu...
متن کاملSubstituent Effects on 13c Nmr Chemical Shifts in Dialkylaminophenylchlorophosphines
The relative chemical shifts and 2J(PC) coupling constants in the low-temperature limiting spectra of a series of Ph(R,N)PCl compounds [R = Me, Et, PhCH2, ‘Pr and c-Hex] differ for R = primary or secondary. For primary alkyl substituents, the more downfield signal exhibits a large, positive coupling and the more upfield resonance shows a small, negative coupling. These observations are reversed...
متن کاملthe innovation of a statistical model to estimate dependable rainfall (dr) and develop it for determination and classification of drought and wet years of iran
آب حاصل از بارش منبع تأمین نیازهای بی شمار جانداران به ویژه انسان است و هرگونه کاهش در کم و کیف آن مستقیماً حیات موجودات زنده را تحت تأثیر منفی قرار می دهد. نوسان سال به سال بارش از ویژگی های اساسی و بسیار مهم بارش های سالانه ایران محسوب می شود که آثار زیان بار آن در تمام عرصه های اقتصادی، اجتماعی و حتی سیاسی- امنیتی به نحوی منعکس می شود. چون میزان آب ناشی از بارش یکی از مولفه های اصلی برنامه ...
15 صفحه اولA New Development of Electronic Descriptors for Simulation of 13C Chemical Shifts
The 13C chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. The observed chemical shifts were related to numerically encoded structural parametes called descriptors. Two new electronic descriptors were added to the previous descriptors. Ploting of experimental ver...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Fluorine Chemistry
سال: 2013
ISSN: 0022-1139
DOI: 10.1016/j.jfluchem.2013.05.005