Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

For ZDV crystal, a comparative theoretical & experimental XRD, FT(IR&Raman), (¹H&¹³C) NMR analyses are briefly discussed. All computations performed by famed B3LYP@6-311G⁺⁺(d,p) level via Gaussian (G09W) interface. The observed and estimated data exhibit great agreement, demonstrating the precision of the calculations level. Also, NBO manifests that highest σ→ σ^∗ and π→ π^∗ conjugations are specified via C 3 - C 4 → C 1 - O 29 with 21.53 , 136.03 KJ / mol , respectively. Subsequently, the mid σ→ σ^∗ and π→ π^∗ conjugations are attributed to C 8 - N 26 → N 27 - N 28 and N 27 - N 28 → N 27 - N 28 with 9 , 4 KJ / mol , respectively. In addition, ZDV has HOMO–LUMO offset (5.5 eV), which is the same as diamond band offset, and TDM (3.55 Debye). Obviously, ZDV may have refractivity & thermal conductivity as diamond but much softer. Finally, ZDV NLO response is magnificent (β_ZDV∼ 3060 β_Urea) that made ZDV an exceptional nominee for forthcoming NLO period.