Spectroscopic Studies and Structure of 4-(3-Benzoylthioureido)benzoic Acid

Synthesis, Spectral Properties and Structure of New Novel 3,3′-Dibenzoyl-1,1′-(propan-1,3-diyl)-bisthiourea

“…The band at N-H 3405 and 3218 cm -1 , correspond to the stretching t (NH) vibrations of the hydrogen bond NH groups in the bis-thiourea group. These assignments were supported by the literature that N(2)-H(2)ÁÁÁ(O1) can be seen at above 3200 cm -1 and the N(3)-H(3)ÁÁÁ(O3, S1) can be found at above 3000 cm -1 have been examined due to the existence of inter-and intramolecular hydrogen bonding [20]. The strong absorb t C=O band in the IR spectra of the compound appears at about 1670 cm -1 , apparently decreasing in frequencies comparing with the ordinary carbonyl absorption (1700 cm -1 ).…”

Synthesis, Crystal Structure and Electrical Studies of Naphthoyl-Thiourea as Potential Organic Light Emitting Diode

“…The molecule is stabilized by intramolecular N2-H1N2ÁÁÁO1 [46] and C14-H14AÁÁÁS1 hydrogen bonds (Table 3), forming two six-membered rings with the graph-set notation S(6) [47]. The nonbonding distances of N2ÁÁÁO1 and C14ÁÁÁS1 are 2.6487 (18) and 3.2571 (18) Å , respectively in agreement with intramolecular hydrogen bond observed in other related structures [42,48], where the reported values are in the range of 2.590-3.210 Å . Formation of these S(6) ring motifs is important for molecular conformations because it prevents free rotation within the central carbonyl thiourea moiety and locks its atoms in a nearly planar arrangement [48].…”

“…NT crystallizes as triclinic crystal system in P-1 space group, unit cell parameters a = 7.4916(5) Å , b = 9.4050(7) Å , c = 12.0584(9) Å , a = 69.685 (7)°, b = 82.130 (6)°and c = 71.917 (7)°. Table 2 shows the selected bond lengths and angles of NT in comparison with the corresponding values observed for related thiourea derivatives [42][43][44]. All geometrical parameters of NT are within the normal ranges [45] and comparable with the corresponding values tabulated in Table 2.…”

“…NT Aydin et al [42] Aydin et al [43] Arslan et al [44] Bond lengths (Å ) S1-C12 1.6610 (16) 1.6521 (14) 1.672 (4) 1.658 (4) 1.6696 (17) O1-C11 1.226 (2) 1.2241 (18) 1.224 (5) 1.228 (5) 1.224 (2) N1-C11 1.379 (2) 1.3748 (18) 1.374 (5) 1.363 (5) 1.377 (2) N1-C12 1.407 (2) 1.3931 (17) 1.384 (5) 1.394 (5) 1.3974 (19) N2-C12 1.340 (2) 1.3450 (17) 1.317 (5) 1.324 (5) 1.327 (2) N2-C13 1.414 (2) 1.4114 (17) 1.454 (5) 1.449 (5) 1.4408 (19) C10-C11 1.494 (2) 1.4826 (19) 1.483 (6) 1.482 (6) 1.488 (2) Bond angles (°) C11-N1-C12 129.13 (14) 129.20 (12) 129.6 (4) 130.3 (4) 128.11 (13) C12-N2-C13 131.14 (14) 129.66 (12) 124.2 (4) 123.5 (4) 123.59 (13) C9-C10-C11 119.36 (14) 122.71 (12) 125.6 (4) 117.7 (4) 121.68 (14) C1-C10-C11 119.79 (14) 117.77 (13) 117.7 …”

Intra- and intermolecular hydrogen bonding and conformation in 1-acyl thioureas: An experimental and theoretical approach on 1-(2-chlorobenzoyl)thiourea

“…Thione-thiol tautomerism is plausible for 1-acyl thioureas, the thione form being strongly preferred [44], although the presence of minor amount of the thiol form in the solid phase has been suggested [45,46]. This tautomeric equilibrium is similar to that found for thiobiuret analogs, for which the interplay of conjugative stabilization and intramolecular hydrogen bonding defines the tautomeric preferences [47].…”