Synthesis, crystal growth and characterisation of 2-aminomethylpyridinium picrate (2-ampp)-a charge transfer molecular complex and organic nonlinear optical material

Structural Analysis, Molecular Docking and DFT Calculations of Bis(Pyrazolium Picrate) Monohydrate Interaction with Calf Thymus DNA and Microbes

“…In the both picrate anions, C1‐O1 and C7‐O8 bond lengths are 1.255 Å and 1.247 Å, respectively which are shorter by 0.05 and 0.06 Å than the average C−O single bond in a neutral picric acid [1.308(2) Å] calculated arithmetically by analysis of CSD search ,. Similarly, the bond lengths of C1‐C2 (1.452 Å), C1‐C6 (1.447 Å), C7‐C8 (1.454 Å) and C7‐C12 (1.452 Å) bonds are significantly longer than the other eight benzene C−C bonds [(1.372 (5) Å – 1.382 (2) Å].…”

Crystal growth, characterization and theoretical studies of 4-aminopyridinium picrate

“…Theoretical calculations were performed using the Gaussian 09W [10] by Hartree-Fock method, a program package on a (2) 1.2182 (6) 1.1972 N(5)AC (10) 1.3298 (7) 1.3334 N(5)AC (9) 1.3387 (7) 1.3355 N(5)AH(5A) 0.86 1.0206 N(2)AO (5) 1.2226 (6) 1.1975 N(2)AC (4) 1.4361 (6) 1.4345 C(1)AC (6) 1.4509 (6) 1.4483 C(1)AC (2) 1.4525 (6) 1.4491 C(5)AC (6) 1.3681 (6) 1.3738 C(5)AC (4) 1.3792 (6) 1.3824 C(5)AH (5) 0.93 1.0705 C(2)AC (3) 1.3568 (7) 1.3628 C(4)AC (3) 1.3792 (7) 1.3934 C(3)AH (3) 0.93 1.0709 C(7)AN (4) 1.3217 (7) 1.3394 C(7)AC (8) 1.4028 (7) 1.4084 C(7)AC (11) 1.4038 (7) 1.411 N(4)AH(4A) 0.86 0.9921 N(4)AH(4B) 0.86 0.992 C(9)AC (8) 1.3448 (7) 1.3624 C(9)AH (9) 0.93 1.0737 C(8)AH (8) 0.93 1.0731 C(11)AC (10) 1.3531 (8) 1.361 C(11)AH (11) 0.93 1.0731 C(10)AH (10) 0 (2) 123.54 (4) 122.8849 C(6)AC(1)AC (2) 111.09 (4) 112.4846 C(6)AC(5)AC (4) 119.03 (4) 119.8534 C(6)AC(5)AH (5) 120.5 120.0468 C(4)AC(5)AH (5) 120.5 120.098 C(3)AC(2)AC (1) 124.51 (4) 123.8819 C(3)AC(2)AN (1) 115.80 <...>…”

“…In particular, little is known about the relative importance of classical van der Waals interactions and charge transfer forces in controlling the overall configuration and donor-acceptor contacts in charge-transfer interactions on the internal geometries. Pyridinium cations have been studied especially extensively [1][2][3] and particular attention has been given to the donor-acceptor properties. Several complexes of picric acid with organic molecules exhibit nonlinear optical applications [4].…”

Structural Dependence of Non-Linear Optical Properties of Molecules Containing Naphthalene Linked to Nitrophenyl Group–A DFT Study

“…Organic frameworks with large delocalized π-systems have proven to be useful. This is attributed to the fact that π-electrons are more easily affected by an external optical field as they are relatively loosely bound to the nucleus and that the delocalized orbitals may be extended over the entire molecule giving large and fast polarization [6][7][8][9]. The delocalization of π-electrons can be further enhanced by the addition of donor and accepter groups at the opposite ends of the conjugated system.…”