1H, 13C, 15N NMR and nJ(C, H) coupling constants investigation of 3-piperidino-propylamine: A combined experimental and theoretical study

FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

“…For the NMR calculations, molecular structures of optimized at B3LYP/6-31G(d) level in chloroform ( After optimization, 1 H and 13 GIAO method [23][24][25][26][27][28][29][30] in chloroform at the B3LYP/6 Relative chemical shifts were then estimated by using the corresponding TMS shieldings calculated in advance at the same theoretical levels isotropic chemical shieldings for TMS at the B3LYP/6 using the IEFPCM were 31.87 ppm and 183.76 ppm, respectively. Experimental chemical shieldings for TMS are given as pectroscopic and quantum mechanical investigations of two ferrocene derivatives Bull.…”

“…The correlations between H23, C5-H24, C7-H25,26, C12-H28, C15-H31, C13-H29, C14-H30 and are also clearly observed in HETCOR spectrum. From the COSY NMR spectrum (Figure 3d), it is clear that there is a correlation between H23-H22,24, H27-H25, 26 and between the substituted ferrocene ring's hydrogen atoms.…”

“…The standard 1D and 2D hetero and homonuclear NMR experiments are enough to afford complete assignment of compounds and very useful to clarify molecular structures [20][21][22]. For the theoretical NMR investigations, the gauge including atomic orbitals/density functional theory (GIAO/DFT) approach is widely used for various types of compounds [23][24][25][26][27][28][29][30][31]. The DFT/B3LYP method exhibits good performance on electron affinities, excellent performance on bond energies and reasonably good performance on vibrational frequencies and geometries of inorganic or ionic compounds [32,33] as well as organic and neutral compounds [34][35][36][37][38][39][40].…”

Applications of spin-spin couplings

“…A set of proton-carbon couplings for 4(7)nitro-and 5(6)-nitrobenzotriazoles and their methyl derivatives has been measured by Larina and Milata, 246 who studied the tautomerism of these compounds by 1 H, 13 C and 15 N spectroscopy. n J HC couplings (n ¼ 1-3) have been measured and calculated by¸Senyel et al 247 for 3-piperidino-propylamine. 3 J HC couplings of 5.4 Hz have been observed by Davis et al 248 between the vinylic protons and the imidazolone carbonyl in the spectra of stereoselectively synthesized polyandrocarpamines A and B providing evidence that the coupled nuclei are Z arranged (Fig.…”

NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane

“…GIAO/DFT (Gauge Including Atomic Orbitals/Density Functional Theory) approach is extensively used for the calculations of chemical shifts for various types of compounds [11][12][13][14][15][16][17]. During the last decade an important breakthrough in the calculation of NMR spin-spin coupling constants took place when the coupled-perturbed approach was implemented within the DFT framework [16][17][18].…”