Table 6 Atomic charges in terms of (MPA and NPA) for IPA and its Zn-MOF using B3LYP/6-311G and B3LYP/LANL2DZ, respectively.

From: Ultrasonic synthesis, characterization, DFT and molecular docking of a biocompatible Zn-based MOF as a potential antimicrobial, anti-inflammatory and antitumor agent

Element

IPA

MPA(NPA)

Zn-MOF

MPA(NPA)

C1

−0.070244 (−0.12200)

 − 0.406118 (− 0.09391)

C2

−0.174888 (−0.19407)

 − 0.278359 (− 0.15043)

C3

−0.042333 (−0.12508)

 − 0.435784 (− 0.15553)

C4

−0.223050 (−0.15749)

0.253206 (− 0.14881)

C5

0.013425 (−0.14467)

 − 0.510355 (− 0.11233)

C6

−0.227845 (−0.16505)

0.238346 (− 0.09531)

C7

0.546893 (0.76139)

0.219112 (0.80126)

O8

−0.348180 (−0.53891)

 − 0.333986 (− 0.64683)

O9

−0.548719 (−0.66643)

 − 0.561299 (− 0.83699)

C10

0.480188 (0.76581)

0.253941 (0.86734)

O11

−0.586750 (−0.69753)

 − 0.469121 (− 0.81064)

O12

−0.355473 (−0.57056)

 − 0.509452 (− 0.86795)

O13

–

 − 0.439358 (− 0.52101)

O16

–

 − 0.442012 (− 0.54020)

O19

–

 − 0.674868 (− 0.89990)

Zn24

 

0.519150 (0.66514)

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